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Methyl 2-chloromethylbenzoate

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Name

Methyl 2-chloromethylbenzoate

EINECS 251-805-0
CAS No. 34040-62-5 Density 1.19 g/cm3
PSA 26.30000 LogP 2.21200
Solubility N/A Melting Point N/A
Formula C9H9ClO2 Boiling Point 282 °C at 760 mmHg
Molecular Weight 184.622 Flash Point 139.2 °C
Transport Information N/A Appearance COA
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 34040-62-5 (Methyl 2-chloromethylbenzoate) Hazard Symbols N/A
Synonyms

o-Toluicacid, a-chloro-, methyl ester (8CI);2-(Chloromethyl)benzoic acid methyl ester;Methyl o-(chloromethyl)benzoate;

Article Data 11

Methyl 2-chloromethylbenzoate Synthetic route

67-56-1

methanol

87-41-2

2-benzofuran-1(3H)-one

34040-62-5

o-(chloromethyl)benzoic acid methyl ester

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In methanol94%
With triethylamine In methanol; dichloromethane89%
89-71-4

2-Methyl-benzoic acid methyl ester

34040-62-5

o-(chloromethyl)benzoic acid methyl ester

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

tert-butyl 3-(2-(methoxycarbonyl)benzyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-1-carboxylate

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 80℃; for 5h;100%

Methyl 2-chloromethylbenzoate 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

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