3-Chloro-4-methoxybenzylamine hydrochloride supplier

Name
3-CHLORO-4-METHOXYBENZYLAMINE HYDROCHLORIDE
EINECS
CAS No. 41965-95-1
Article Data9
CAS DataBase
Density
Solubility
Melting Point 250-255 °C
Formula C₈H₁₁Cl₂NO
Boiling Point 263.5 °C at 760 mmHg
Molecular Weight 208.087
Flash Point 113.2 °C
Transport Information UN 2811 6.1/PG 3
Appearance WHITE TO YELLOW POWDER, CRYSTALS OR CRYSTALLINE POWDER AND/OR CHUNKS
Safety 26-36/37-45
Risk Codes 25-37/38-41
Molecular Structure
Hazard Symbols T
Synonyms BIO-FARMA BF004393;3-CHLORO-4-METHOXYBENZYLAMINE HYDROCHLORIDE;4-AMINOMETHYL-2-CHLOROANISOLE HCL;4-AMINOMETHYL-2-CHLOROANISOLE HYDROCHLORIDE;3-chloro-4-methoxybenzylamineHCl;3-Chloro-4-methoxybenzylamineHCl95%;3-Chloro-4-methoxybenzylaminehydrochloride95%;3-Chloro-4-methoxybenzylamine hydrochloride 95%
PSA 35.25000
LogP 3.30960

Synthetic route

: 212576-67-5
N-(3-chloro-4-methoxybenzyl)formamide

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions

Conditions	Yield
With hydrogenchloride for 3h; Heating;	95%

: 102151-33-7
3-Chloro-4-methoxybenzonitrile

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions

Conditions	Yield
Stage #1: 3-Chloro-4-methoxybenzonitrile With potassium tert-butylate In tetrahydrofuran at 70℃; for 12h; Glovebox; Inert atmosphere; Sealed tube; Stage #2: With sodium hydroxide In tetrahydrofuran; water at 20℃; Glovebox; Inert atmosphere; Sealed tube; Stage #3: With hydrogenchloride In methanol; diethyl ether at 20℃; for 0.333333h; Inert atmosphere;	90%

: 2393-23-9
4-methoxy-benzylamine

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions

Conditions	Yield
With sulfuryl dichloride; acetic acid In diethyl ether at 20℃;	80%
With sulfuryl dichloride In acetic acid at 20℃; for 5h; Chlorination;	78.7%
Stage #1: 4-methoxy-benzylamine With hydrogenchloride In tetrahydrofuran; diethyl ether at 0℃; for 0.333333h; Stage #2: With sulfuryl dichloride; acetic acid at 20 - 70℃;	44%

: 17061-61-9
4-methoxybenzylamine hydrochloride

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions

Conditions	Yield
With chlorine In acetic acid at 20℃; for 0.333333h;	71%
With hydrogenchloride; dihydrogen peroxide In water at 63℃; for 11h;	26.5 g

: 4903-09-7
3-chloro-4-methoxy-benzaldehyde

aqueous sodium cyanacetate: aqueous sodium cyanacetate

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 64 percent / HCOOH / 6 h / 130 °C 2: 95 percent / conc. HCl / 3 h / Heating View Scheme

: 123-11-5
4-methoxy-benzaldehyde

(+-)-2-cyano-3-m-tolyl-propionic acid hydrazide: (+-)-2-cyano-3-m-tolyl-propionic acid hydrazide

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 72 percent / SO2Cl2, pyridine / 1.) RT, 0.5 h, 2.) 70 deg C, 4 h 2: 64 percent / HCOOH / 6 h / 130 °C 3: 95 percent / conc. HCl / 3 h / Heating View Scheme

: 9-chloro-2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 9-((3-chloro-4-methoxybenzyl)amino)-2-ethyl-7-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 2h; Inert atmosphere;	99%
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 1h;

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 403841-76-9
4-chloro-6-cyanoquinoline-3-carboxylic acid ethyl ester

: 403838-46-0
ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-6-cyanoquinoline-3-carboxylate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In propan-1-ol	97%
With N-ethyl-N,N-diisopropylamine In propan-1-ol for 2h; Heating;

: 5909-24-0
4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 330785-81-4
ethyl 4-[(3-chloro-4-methoxybenzyl)amino]-2-(methylsulfanyl)pyrimidine-5-carboxylate

Conditions

Conditions	Yield
Stage #1: (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In tetrahydrofuran at 20℃; for 0.5h; Stage #2: 4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester In tetrahydrofuran at 20℃; Cooling with ice;	88.3%
With triethylamine In N,N-dimethyl-formamide at 20℃; for 4h; Temperature; Cooling with ice;	78%
Stage #1: (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In tetrahydrofuran at 20℃; for 0.25h; Cooling with ice; Stage #2: 4-chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester In tetrahydrofuran at 20℃;	74.2%
With sodium carbonate In water at 25 - 30℃; for 4h;	90 g

: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxamide

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: C14H15ClN4O2S

Conditions

Conditions	Yield
With sodium hydrogencarbonate In acetonitrile at 40℃; for 2.5h; Reagent/catalyst; Temperature; Solvent;	87.37%

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 296250-65-2
1-(9-chloro-3-ethyl-3H-pyrazolo[4',3':5,6]pyrido-[3,4-d]pyridazin-6-yl)-4-methylimidazolecarboxamide

: 296250-53-8
1-[9-[[(3-chloro-4-methoxyphenyl)methyl]amino]-3-ethyl-3H-pyrazolo[4',3':5,6]pyrido[3,4-d]pyridazin-6-yl]-N-methyl-1H-imidazole-4-carboxamide

Conditions

Conditions	Yield
With N-isopropylethylamine In 1-methyl-pyrrolidin-2-one at 110℃; for 3h;	85%

: 7,9-dichloro-2-ethyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 7-chloro-9-((3-chloro-4-methoxybenzyl)amino)-2-ethyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-1-one

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 2h; Inert atmosphere;	85%
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 2h;

: ethyl 8-bromo-4-chloro-6-(trifluoromethyl)quinoline-3-carboxylate

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: ethyl 8-bromo-4-[(3-chloro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoline-3-carboxylate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In propan-1-ol for 16h; Reflux;	85%

: 1448419-17-7
methyl 2,4-dichloro-6-cyanoquinoline-3-carboxylate

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 1448419-18-8
methyl 2-chloro-4-[(3-chloro-4-methoxybenzyl)amino]-6-cyanoquinoline-3-carboxylate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 80℃; for 3h;	80%
With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 80℃; for 3h;	80%
With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 80℃; for 3h;	80%

: 9-chloro-2-ethyl-1-oxo-2,3-dihydro-1H-pyrrolo[3,4-b]-quinoline-7-carbonitrile

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: 9-((3-chloro-4-methoxybenzyl)amino)-2-ethyl-1-oxo-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-7-carbonitrile

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 2h; Inert atmosphere;	79%
With N-ethyl-N,N-diisopropylamine In propan-1-ol at 90℃; for 1h;

: tert-butyl 2,4-dichloro-5-pyrimidinecarboxylic acid

: 23356-96-9
(S)-1-Pyrrolidin-2-yl-methanol

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: ethyl (S)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidinecarboxylate

Conditions

Conditions	Yield
Stage #1: tert-butyl 2,4-dichloro-5-pyrimidinecarboxylic acid; (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In dichloromethane at 0℃; for 2h; Stage #2: (S)-1-Pyrrolidin-2-yl-methanol In dichloromethane for 2h;	75%

...Expand

: 51940-64-8
ethyl 2,4-dichloropyrimidine-5-carboxylate

: 23356-96-9
(S)-1-Pyrrolidin-2-yl-methanol

: 41965-95-1
(3-chloro-4-methoxyphenyl)methylamine hydrogen chloride

: ethyl (S)-4-((3-chloro-4-methoxybenzyl)amino)-2-(2-(hydroxymethyl)tetrahydropyrrole-1-yl)-5-pyrimidinecarboxylate

Conditions

Conditions	Yield
Stage #1: ethyl 2,4-dichloropyrimidine-5-carboxylate; (3-chloro-4-methoxyphenyl)methylamine hydrogen chloride With triethylamine In dichloromethane at 0℃; for 2h; Stage #2: (S)-1-Pyrrolidin-2-yl-methanol In dichloromethane for 2h;	70%

...Expand

3-Chloro-4-methoxybenzylamine hydrochloride Specification

The IUPAC name of 3-Chloro-4-methoxybenzylamine hydrochloride is (3-chloro-4-methoxyphenyl)methylazanium chloride. With the CAS registry number 41965-95-1, it is also named as Benzenemethanamine, 3-chloro-4-methoxy-, hydrochloride (1:1). The product's categories are Anilines, Aromatic Amines and Nitro Compounds; Pharmacetical; Anilines, Amides & Amines; Anisoles, Alkyloxy Compounds & Phenylacetates; Chlorine Compounds; Benzene derivatives; Amine Salts; Nitrogen Compounds; Organic Building Blocks. Besides, it should be stored in sealed, cool, dry place. In addition, its molecular formula is C₈H₁₁Cl₂NO and its molecular weight is 208.09.

The other characteristics of 3-Chloro-4-methoxybenzylamine hydrochloride can be summarized as: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.46; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.59; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.47 Å²; (13)Flash Point: 113.2 °C; (14)Melting Point: 250-255 °C; (15)Enthalpy of Vaporization: 50.14 kJ/mol; (16)Boiling Point: 263.5 °C at 760 mmHg; (17)Vapour Pressure: 0.0102 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is toxic if swallowed and irritating to respiratory system and skin. It is also risk of serious damage to the eyes. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing and gloves. Moreover, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1cc(ccc1OC)CN.Cl
(2)InChI: InChI=1/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
(3)InChIKey: IKWWOZCEHOYKAO-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H10ClNO.ClH/c1-11-8-3-2-6(5-10)4-7(8)9;/h2-4H,5,10H2,1H3;1H
(5)Std. InChIKey: IKWWOZCEHOYKAO-UHFFFAOYSA-N

Product Name

3-CHLORO-4-METHOXYBENZYLAMINE HYDROCHLORIDE

Synthetic route

3-Chloro-4-methoxybenzylamine hydrochloride Specification

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