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Name
Isobutyl 3,5-diamino-4-chloro benzoate
- EINECS 251-311-5
- CAS No. 32961-44-7
- Density 1.252 g/cm3
- Solubility
- Melting Point 86-90 °C(lit.)
- Formula C11H15ClN2O2
- Boiling Point 390.1 °C at 760 mmHg
- Molecular Weight 242.705
- Flash Point 189.7 °C
- Transport Information
- Appearance Brown lump
- Safety 26
- Risk Codes 22-36/37/38
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Molecular Structure
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Hazard Symbols
Xn
- Synonyms 3,5-Diamino-4-chlorobenzoicacid isobutyl ester;Baytec 1604;Baytec XL 1604;Isobutyl 3,5-diamino-4-chlorobenzoate;Isobutyl 4-chloro-3,5-diaminobenzoate;RC 1604;
- PSA 78.34000
- LogP 3.47960
Synthetic route
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58263-53-9
isobutyl 3,5-dinitro-4-chlorobenzoate
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
| Conditions | Yield |
|---|---|
| With morpholine; hydrogen In ethanol at 90 - 100℃; under 1500.15 - 22502.3 Torr; for 1.5h; Solvent; Temperature; Autoclave; Green chemistry; | 92% |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In ethanol for 1h; | 91% |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-74-7
3,5-diamino-4-chloro-2-(2-hydroxyphenyl)diazenylbenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-75-8
3,5-diamino-4-chloro-2-(2-hydroxy-5-nitrophenylazo)benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-76-9
3,5-diamino-4-chloro-2-(2-hydroxy-4-nitrophenylazo)benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-78-1
3,5-diamino-4-chloro-2-(2-hydroxy-5-chlorophenylazo)benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-80-5
3,5-diamino-4-chloro-2-(2-methoxyphenylazo)benzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-82-7
6-amino-7-chloro-2-(2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 10 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-83-8
6-amino-7-chloro-2-(2-hydroxy-5-nitrophenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-84-9
6-amino-7-chloro-2-(2-hydroxy-4-nitrophenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 30 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-86-1
6-amino-7-chloro-2-(5-chloro-2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 3 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-87-2
6-amino-7-chloro-2-(2-methoxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 5 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-89-4
6-amino-2-(5-amino-2-hydroxyphenyl)-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux 4.1: sodium dithionite; sodium hydroxide / water / 4.5 h / 20 °C View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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A
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1426244-89-4
6-amino-2-(5-amino-2-hydroxyphenyl)-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux 4.1: sodium dithionite; sodium hydroxide / water / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-90-7
6-amino-2-(4-amino-2-hydroxyphenyl)-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 30 h / Reflux 4.1: sodium dithionite; sodium hydroxide / water / 4.5 h / 20 °C View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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A
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1426244-90-7
6-amino-2-(4-amino-2-hydroxyphenyl)-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 30 h / Reflux 4.1: sodium dithionite; sodium hydroxide / water / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-92-9
6-amino-2-(2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 10 h / Reflux 4.1: sodium dithionite; sodium hydroxide / water / 4.5 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-93-0
6-amino-2-(5-chloro-2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 3 h / Reflux 4.1: sodium dithionite; sodium hydroxide / water / 4.5 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-95-2
6-acetylamino-7-chloro-2-(2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 10 h / Reflux 4.1: acetic acid / 7.5 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-96-3
6-acetylamino-7-chloro-2-(2-hydroxy-5-nitrophenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux 4.1: acetic acid / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426244-98-5
6-acetylamino-7-chloro-2-(2-hydroxy-4-nitrophenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 30 h / Reflux 4.1: acetic acid / 7.5 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-00-2
6-acetylamino-7-chloro-2-(5-chloro-2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 3 h / Reflux 4.1: acetic acid / 7.5 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-01-3
2-(2-acetoxyphenyl)-6-acetylamino-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 10 h / Reflux 4.1: acetic acid / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-02-4
2-(2-acetoxy-4-nitrophenyl)-6-acetylamino-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 30 h / Reflux 4.1: acetic acid / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-03-5
2-(2-acetoxy-5-chlorophenyl)-6-acetylamino-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 3 h / Reflux 4.1: acetic acid / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-04-6
6-acetylamino-2-(5-amino-2-hydroxyphenyl)-7-chloro-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux 4.1: acetic acid / Reflux 5.1: sodium dithionite; sodium hydroxide / water / 20 °C View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-05-7
6-acetylamino-7-chloro-2-(2-methoxyphenyl)-2H-benzotriazole-4-carboxylic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 5 h / Reflux 4.1: acetic acid / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-06-8
6-amino-7-chloro-2-(2-hydroxyphenyl)-2H-benzotriazole-4-carboxylic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 10 h / Reflux 4.1: sulfuric acid / 1,4-dioxane / 8 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-07-9
6-amino-7-chloro-2-(2-hydroxy-5-nitrophenyl)-2H-benzotriazole-4-carboxylic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 20 h / Reflux 4.1: sulfuric acid / 1,4-dioxane / 8 h / Reflux View Scheme |
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32961-44-7
3,5-diamino-4-chlorobenzoic acid isobutyl ester
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1426245-08-0
6-amino-7-chloro-2-(2-hydroxy-4-nitrophenyl)-2H-benzotriazole-4-carboxylic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide; water / ethanol / 1 h 2.1: hydrogenchloride; sodium nitrite / water / 1.25 h / 10 °C 2.2: 3.5 h / pH 6 3.1: copper(ll) sulfate pentahydrate; ammonia / water; isopropyl alcohol / 30 h / Reflux 4.1: sulfuric acid / 1,4-dioxane / 8 h / Reflux View Scheme |
Isobutyl 3,5-diamino-4-chloro benzoate Specification
The Benzoic acid,3,5-diamino-4-chloro-, 2-methylpropyl ester is an organic compound with the formula C11H15ClN2O2. The systematic name of this chemical is 2-methylpropyl 3,5-diamino-4-chlorobenzoate. With the CAS registry number 32961-44-7, it is also named as Isobutyl 4-chloro-3,5-diaminobenzoate. The product's categories are C10 to C11; Carbonyl Compounds; Esters. It is solid which should be sealed in the container and stored in the cool and dry place.
The other characteristics of Benzoic acid,3,5-diamino-4-chloro-, 2-methylpropyl ester can be summarized as: (1)ACD/LogP: 2.60 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.89; (6)ACD/BCF (pH 7.4): 55.9; (7)ACD/KOC (pH 5.5): 619.91; (8)ACD/KOC (pH 7.4): 620.02; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 65.25 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 25.86×10-24 cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.252 g/cm3; (19)Flash Point: 189.7 °C; (20)Enthalpy of Vaporization: 63.95 kJ/mol; (21)Boiling Point: 390.1 °C at 760 mmHg; (22)Vapour Pressure: 2.72E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1c(cc(C(=O)OCC(C)C)cc1N)N
2. InChI:InChI=1/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3
3. InChIKey:KHUIRIRTZCOEMK-UHFFFAOYAA
4. Std. InChI:InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3
5. Std. InChIKey:KHUIRIRTZCOEMK-UHFFFAOYSA-N
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