Product Name

  • Name

    2-Propoxybenzoic acid

  • EINECS 603-128-0
  • CAS No. 2100-31-4
  • Article Data10
  • CAS DataBase
  • Density 1.133 g/cm3
  • Solubility
  • Melting Point 35-37 °C
  • Formula C10H12O3
  • Boiling Point 306.3 °C at 760 mmHg
  • Molecular Weight 180.203
  • Flash Point 120 °C
  • Transport Information
  • Appearance
  • Safety 26-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 2100-31-4 (2-Propoxybenzoic acid)
  • Hazard Symbols R36/37/38:;
  • Synonyms Benzoicacid, o-propoxy- (8CI);Salicylic acid propyl ether;o-Propoxybenzoic acid;
  • PSA 46.53000
  • LogP 2.17360

Synthetic route

2-propoxybenzoic acid propyl ester
92156-43-9

2-propoxybenzoic acid propyl ester

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
With potassium tert-butylate In dimethyl sulfoxide at 0 - 30℃;95%
Stage #1: 2-propoxybenzoic acid propyl ester With potassium tert-butylate In dimethyl sulfoxide at 70℃; for 2h;
Stage #2: With hydrogenchloride; water In dimethyl sulfoxide at 0 - 10℃;		80%
2-allyloxybenzoic acid
59086-52-1

2-allyloxybenzoic acid

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
Stage #1: 2-allyloxybenzoic acid With sodium hydroxide In water for 0.25h;
Stage #2: With sodium tetrahydroborate In water at 20 - 60℃;		90%
methyl-2-propoxybenzoic acid
18167-33-4

methyl-2-propoxybenzoic acid

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
With sodium hydroxide
With sodium hydroxide
With sodium hydroxide In methanol for 2h; Heating; Yield given;
2-propoxy-benzoic acid ethyl ester
856306-04-2

2-propoxy-benzoic acid ethyl ester

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
With sodium hydroxide
With sodium hydroxide
1-iodo-propane
107-08-4

1-iodo-propane

salicylic acid
69-72-7

salicylic acid

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
With propan-1-ol; potassium hydroxide im Druckrohr;
methyl salicylate
119-36-8

methyl salicylate

aqueous methanol. LiOH

aqueous methanol. LiOH

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: K2CO3, KI / acetone / 48 h / Heating
2: NaOH / methanol / 2 h / Heating
View Scheme
2-hydroxy-benzoic acid ethyl ester
118-61-6

2-hydroxy-benzoic acid ethyl ester

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium ethylate
2: ethanolic NaOH-solution
View Scheme
salicylic acid
69-72-7

salicylic acid

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium carbonate / acetone / 70 - 80 °C
2: potassium tert-butylate / dimethyl sulfoxide / 0 - 30 °C
View Scheme
tert.-butylhydroperoxide
75-91-2

tert.-butylhydroperoxide

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

methyl-2-propoxybenzoic acid
18167-33-4

methyl-2-propoxybenzoic acid

Conditions
ConditionsYield
Stage #1: tert.-butylhydroperoxide; 2-propoxybenzoic acid In water; dimethyl sulfoxide
Stage #2: In water; dimethyl sulfoxide at 100℃; for 20h; Sealed tube;		96%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
139756-02-8

4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

1-Methyl-4-(2-n-propoxybenzamido)-3-n-propylpyrazole-5-carboxamide
139756-04-0

1-Methyl-4-(2-n-propoxybenzamido)-3-n-propylpyrazole-5-carboxamide

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid With thionyl chloride In dichloromethane for 3h; Heating / reflux;
Stage #2: 4-amino-1-methyl-3-propyl-1H-pyrazole-5-carboxamide With dmap; triethylamine In dichloromethane at 0℃; for 1h;		92%
With 2-(Dimethylamino)pyridine; thionyl chloride; triethylamine In dichloromethane
d3-4-amino-2-methyl-5-propyl-2H-pyrazole-3-carboxylic acid amide
526203-31-6

d3-4-amino-2-methyl-5-propyl-2H-pyrazole-3-carboxylic acid amide

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

d3-2-methyl-4-(2-propoxybenzoylamino)-5-propyl-2H-pyrazole-3-carboxylic acid amide
1046784-62-6

d3-2-methyl-4-(2-propoxybenzoylamino)-5-propyl-2H-pyrazole-3-carboxylic acid amide

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid With thionyl chloride In dichloromethane for 3h; Heating / reflux;
Stage #2: d3-4-amino-2-methyl-5-propyl-2H-pyrazole-3-carboxylic acid amide With dmap; triethylamine In dichloromethane at 0℃; for 1h; Product distribution / selectivity;		91%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

N,O-dimethylhydroxylamine*hydrochloride
6638-79-5

N,O-dimethylhydroxylamine*hydrochloride

N-methoxy-N-methyl-2-propoxybenzamide

N-methoxy-N-methyl-2-propoxybenzamide

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In tetrahydrofuran; ethyl acetate at 0 - 5℃; for 0.166667h; Inert atmosphere;
Stage #2: N,O-dimethylhydroxylamine*hydrochloride In tetrahydrofuran; ethyl acetate at 0 - 25℃; for 1.83333h; Inert atmosphere;		90%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

1,1-dimethylhydrazine
57-14-7

1,1-dimethylhydrazine

N',N'-dimethyl-2-propoxybenzohydrazide
1094024-18-6

N',N'-dimethyl-2-propoxybenzohydrazide

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid With oxalyl dichloride; N,N-dimethyl-formamide In 1,2-dichloro-ethane at 20℃; for 3h;
Stage #2: N,N-Dimethylhydrazine With 4-methyl-morpholine In 1,2-dichloro-ethane at 20℃; for 20h; Cooling with ice;		87%
2-((S)-2-Amino-1-hydroxy-hexyl)-thiazole-4-carboxylic acid ethyl ester
865537-45-7

2-((S)-2-Amino-1-hydroxy-hexyl)-thiazole-4-carboxylic acid ethyl ester

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

2-[(S)-1-Hydroxy-2-(2-propoxy-benzoylamino)-hexyl]-thiazole-4-carboxylic acid ethyl ester

2-[(S)-1-Hydroxy-2-(2-propoxy-benzoylamino)-hexyl]-thiazole-4-carboxylic acid ethyl ester

Conditions
ConditionsYield
With hydrogenchloride; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; 4-methyl-morpholine In 1,4-dioxane86%
2-(phenylthio)ethanamine
2014-75-7

2-(phenylthio)ethanamine

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

N-(2-(phenylthio)ethyl)-2-propoxybenzamide

N-(2-(phenylthio)ethyl)-2-propoxybenzamide

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃;85%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

5-Chlorosulphonyl-2-n-propoxybenzoic Acid
215299-78-8

5-Chlorosulphonyl-2-n-propoxybenzoic Acid

Conditions
ConditionsYield
With chlorosulfonic acid; sodium hydroxide; thionyl chloride In dichloromethane; water at -10 - 20℃; for 1.83333h;80%
With chlorosulfonic acid at -5 - 25℃;1.2 g
With chlorosulfonic acid; thionyl chloride In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran
3-amino-1-methyl-4-propyl-1H-pyrrole-2-carboxamide
356044-93-4

3-amino-1-methyl-4-propyl-1H-pyrrole-2-carboxamide

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

1-methyl-3-(2-propoxybenzamido)-4-propyl-1H-pyrrole-2-carboxamide
356044-98-9

1-methyl-3-(2-propoxybenzamido)-4-propyl-1H-pyrrole-2-carboxamide

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 15℃; for 0.5h;
Stage #2: 3-amino-1-methyl-4-propyl-1H-pyrrole-2-carboxamide In N,N-dimethyl-formamide at 20℃; for 1.58333h;		76%
2,3-Diaminopyridine
452-58-4

2,3-Diaminopyridine

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

2-(2-propoxyphenyl)-1H-imidazo<4,5-b>pyridine

2-(2-propoxyphenyl)-1H-imidazo<4,5-b>pyridine

Conditions
ConditionsYield
With trichlorophosphate for 7h; Heating;69%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

3-amino-5-phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one
103343-47-1

3-amino-5-phenyl-1,3-dihydrobenzo[e][1,4]diazepin-2-one

N-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2-propoxy-benzamide

N-(2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2-propoxy-benzamide

Conditions
ConditionsYield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; triethylamine In N,N-dimethyl-formamide at 20℃; for 1h;58%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

adenine
66224-66-6, 66224-67-7, 66224-68-8, 66224-69-9, 134434-48-3, 134434-49-4, 134454-76-5, 134461-75-9

adenine

N6-[2-(n-propoxy)benzoyl]adenine

N6-[2-(n-propoxy)benzoyl]adenine

Conditions
ConditionsYield
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 100 - 130℃; Inert atmosphere;20%
3-hydrazino-5-methyl-1,2,4-triazino[5,6-b]indole
3993-27-9

3-hydrazino-5-methyl-1,2,4-triazino[5,6-b]indole

2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

2-propoxy-benzoic acid N'-(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)-hydrazide
729594-53-0

2-propoxy-benzoic acid N'-(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)-hydrazide

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid With Carbonyldiimidazole In DMF (N,N-dimethyl-formamide) at 80℃; for 0.166667h;
Stage #2: 3-hydrazino-5-methyl-1,2,4-triazino[5,6-b]indole In DMF (N,N-dimethyl-formamide) at 40 - 80℃; for 0.166667h;		19%
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

2-propoxybenzoyl chloride
54090-36-7

2-propoxybenzoyl chloride

Conditions
ConditionsYield
With phosphorus pentachloride
With thionyl chloride; N,N-dimethyl-formamide In hexane for 1h; Heating / reflux;
With thionyl chloride In dichloromethane; N,N-dimethyl-formamide for 2h; Cooling with ice; Reflux;
With thionyl chloride In dichloromethane at 100℃; for 0.5h; Cooling with ice;
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

5-nitro-2-propoxybenzoic acid
13736-91-9

5-nitro-2-propoxybenzoic acid

Conditions
ConditionsYield
With nitric acid; Nitrogen dioxide In acetic acid
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione
78033-18-8

5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione

3-isobutyl-1-methyl-8-(2-propoxy-phenyl)-3,7-dihydro-purine-2,6-dione
503809-60-7

3-isobutyl-1-methyl-8-(2-propoxy-phenyl)-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Stage #1: 2-propoxybenzoic acid; 5,6-diamino-1-isobutyl-3-methyl-1H-pyrimidine-2,4-dione With benzotriazol-1-ol In dichloromethane at 40℃;
Stage #2: With sodium hydroxide In methanol at 60℃;
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-propoxy-benzenesulfonyl chloride

3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-propoxy-benzenesulfonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-propoxy-benzenesulfonamide

3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-propoxy-benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: NH3 / dimethylformamide / 18 h / 20 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

N-(2-dimethylamino-ethyl)-3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-methyl-4-propoxy-benzenesulfonamide

N-(2-dimethylamino-ethyl)-3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-N-methyl-4-propoxy-benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: dimethylformamide / 18 h / 20 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

N-(2-dimethylamino-ethyl)-N-ethyl-3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-propoxy-benzenesulfonamide

N-(2-dimethylamino-ethyl)-N-ethyl-3-(3-isobutyl-1-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4-propoxy-benzenesulfonamide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: dimethylformamide / 18 h / 20 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

3-isobutyl-1-methyl-8-[5-(4-methyl-piperazine-1-sulfonyl)-2-propoxy-phenyl]-3,7-dihydro-purine-2,6-dione

3-isobutyl-1-methyl-8-[5-(4-methyl-piperazine-1-sulfonyl)-2-propoxy-phenyl]-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: dimethylformamide / 18 h / 20 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

8-[5-(4-ethyl-piperazine-1-sulfonyl)-2-propoxy-phenyl]-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

8-[5-(4-ethyl-piperazine-1-sulfonyl)-2-propoxy-phenyl]-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: dimethylformamide / 18 h / 20 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

8-{5-[4-(2-hydroxy-ethyl)-piperidine-1-sulfonyl]-2-propoxy-phenyl}-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

8-{5-[4-(2-hydroxy-ethyl)-piperidine-1-sulfonyl]-2-propoxy-phenyl}-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: dimethylformamide / 18 h / 20 °C
View Scheme
2-propoxybenzoic acid
2100-31-4

2-propoxybenzoic acid

8-{5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-2-propoxy-phenyl}-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

8-{5-[4-(2-hydroxy-ethyl)-piperazine-1-sulfonyl]-2-propoxy-phenyl}-3-isobutyl-1-methyl-3,7-dihydro-purine-2,6-dione

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: WSCD; aq. HOBt / CH2Cl2 / 40 °C
1.2: aq. NaOH / methanol / 60 °C
2.1: ClSO3H / 0.5 h / 40 - 60 °C
3.1: dimethylformamide / 18 h / 20 °C
View Scheme

2-Propoxybenzoic acid Specification

The Benzoic acid,2-propoxy-, with the CAS registry number 2100-31-4, is also known as 2-n-Propoxybenzoic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; Acids & Esters; Anisoles, Alkyloxy Compounds & Phenylacetates. This chemical's molecular formula is C10H12O3 and molecular weight is 180.2. Its IUPAC name is called 2-propoxybenzoate. This chemical can be used for pharmaceutical intermediates and used in organic synthesis. What's more, you should keep the storage areas to avoid contact with oxidants, the container sealed, stored inside a sealed storage, a cool, dry place.

Physical properties of Benzoic acid,2-propoxy-: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.82; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 49.12 cm3; (14)Molar Volume: 158.9 cm3; (15)Surface Tension: 42.3 dyne/cm; (16)Density: 1.133 g/cm3; (17)Flash Point: 120 °C; (18)Enthalpy of Vaporization: 57.73 kJ/mol; (19)Boiling Point: 306.3 °C at 760 mmHg; (20)Vapour Pressure: 0.00034 mmHg at 25°C.

Uses of Benzoic acid,2-propoxy-: it can be used to produce 2-(2-propoxy-phenyl)-3H-imidazo[4,5-b]pyridine by heating. This reaction will need reagent POCl3 with reaction time of 7 hours. The yield is about 69%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCOC1=CC=CC=C1C(=O)[O-]
(2)InChI: InChI=1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)/p-1
(3)InChIKey: OXOWWPXTTOCKKU-UHFFFAOYSA-M

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