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| CAS No.: | 34040-62-5 |
|---|---|
| Name: | Methyl 2-chloromethylbenzoate |
| Article Data: | 11 |
| Molecular Structure: | |
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|
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| Formula: | C9H9ClO2 |
| Molecular Weight: | 184.622 |
| Synonyms: | o-Toluicacid, a-chloro-, methyl ester (8CI);2-(Chloromethyl)benzoic acid methyl ester;Methyl o-(chloromethyl)benzoate; |
| EINECS: | 251-805-0 |
| Density: | 1.19 g/cm3 |
| Boiling Point: | 282 °C at 760 mmHg |
| Flash Point: | 139.2 °C |
| Appearance: | COA |
| PSA: | 26.30000 |
| LogP: | 2.21200 |
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- 852475-26-4MC1568
| Conditions | Yield |
|---|---|
| Stage #1: 2-benzofuran-1(3H)-one With boron trifluoride diethyl etherate; N-benzyl-N,N,N-triethylammonium chloride In xylene at 100℃; Stage #2: With thionyl chloride In xylene at 100 - 132℃; for 3h; Stage #3: methanol at 50 - 60℃; for 2h; | 100% |
| Stage #1: 2-benzofuran-1(3H)-one With dichlorotriphenyl-λ4-phosphane at 180℃; for 2h; Stage #2: methanol With pyridine for 1h; | |
| With pyridine; dichlorotriphenylphosphorane at 180℃; |
- 67-56-1
methanol
- 85888-81-9
2-(chloromethyl)benzoic acid
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid at 80℃; for 6h; Temperature; | 96.5% |
- 42908-86-1
2-Chloromethylbenzoyl chloride
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| In methanol | 94% |
| With triethylamine In methanol; dichloromethane | 89% |
- 89-71-4
2-Methyl-benzoic acid methyl ester
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; carbon tetrabromide; trichloroisocyanuric acid; copper(II) acetate monohydrate In dichloromethane at 25℃; for 24h; | 61% |
| With N-hydroxyphthalimide; carbon tetrabromide; trichloroisocyanuric acid; copper(II) acetate monohydrate In dichloromethane at 25℃; for 20h; | 49% |
- 93273-66-6
methyl 3-<2-(methoxycarbonyl)benzyloxy>phenylacetate
A
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
B
- 42058-59-3
3-hydroxy-benzeneacetic acid, methyl ester
C
- 93273-67-7
methyl 3-hydroxy-4-<2-(methoxycarbonyl)benzyl>phenylacetate
| Conditions | Yield |
|---|---|
| With aluminium trichloride In 1,2-dichloro-ethane for 0.666667h; Ambient temperature; | A 30.9% B 55.2% C 28.7% |
- 67-56-1
methanol
- 42908-86-1
2-Chloromethylbenzoyl chloride
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With pyridine for 18h; Yield given; | |
| for 3h; Heating; | 1000 mg |
| Stage #1: methanol; 2-Chloromethylbenzoyl chloride at 50 - 60℃; for 2h; Stage #2: With potassium carbonate In water; toluene for 0.5h; |
- 55690-19-2
3-(2-carboxybenzyloxy)phenylacetic acid
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 95.3 percent / conc. H2SO4 / 22 h / Heating 2: 30.9 percent / aluminium chloride / 1,2-dichloro-ethane / 0.67 h / Ambient temperature View Scheme |
- 87-41-2
2-benzofuran-1(3H)-one
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride; N-benzyl-N,N,N-triethylammonium chloride 2: methanol View Scheme |
- 118-90-1
ortho-methylbenzoic acid
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 2,2'-azobis(isobutyronitrile); thionyl chloride / 1,2-dichloro-ethane / 4 h / 60 °C 2: sulfuric acid / 6 h / 80 °C View Scheme |
- 34040-62-5
o-(chloromethyl)benzoic acid methyl ester
- 161468-45-7
2,3-Dihydro-2-oxo-1H-benzimidazole-1-carboxylic acid 1,1-dimethylethyl ester
| Conditions | Yield |
|---|---|
| With caesium carbonate In dimethyl sulfoxide at 80℃; for 5h; | 100% |
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Specification
The Methyl 2-chloromethylbenzoate, with the CAS registry number 34040-62-5 and EINECS registry number 251-805-0, has the systematic name and IUPAC name of methyl 2-(chloromethyl)benzoate. It belongs to the product category of Aromatic Esters. And the molecular formula of the chemical is C9H9ClO2.
The characteristics of Methyl 2-chloromethylbenzoate are as followings: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.46; (4)ACD/LogD (pH 7.4): 2.46; (5)ACD/BCF (pH 5.5): 43.96; (6)ACD/BCF (pH 7.4): 43.96; (7)ACD/KOC (pH 5.5): 522.06; (8)ACD/KOC (pH 7.4): 522.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 47.79 cm3; (15)Molar Volume: 155 cm3; (16)Polarizability: 18.94×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 139.2 °C; (20)Enthalpy of Vaporization: 52.09 kJ/mol; (21)Boiling Point: 282 °C at 760 mmHg; (22)Vapour Pressure: 0.00344 mmHg at 25°C.
Uses of Methyl 2-chloromethylbenzoate: It can react with methanol to produce 2-methoxymethyl-benzoic acid methyl ester. This reaction will need reagent NaH. The reaction time is 4 hours with heating, and the yield is about 85%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCc1ccccc1C(=O)OC
(2)InChI: InChI=1/C9H9ClO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
(3)InChIKey: AAHZCIWUDPKSJP-UHFFFAOYAB