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CAS No.: | 2905-65-9 |
---|---|
Name: | Methyl 3-chlorobenzoate |
Article Data: | 124 |
Molecular Structure: | |
Formula: | C8H7ClO2 |
Molecular Weight: | 170.595 |
Synonyms: | Benzoicacid, m-chloro-, methyl ester (6CI,7CI,8CI);3-(Methoxycarbonyl)phenylchloride;3-Chlorobenzoic acid methyl ester;Methyl 3-chlorobenzoate;Methylm-chlorobenzoate;m-Chlorobenzoic acid methyl ester; |
EINECS: | 220-814-1 |
Density: | 1.225 g/cm3 |
Melting Point: | 21 °C(lit.) |
Boiling Point: | 231.258 °C at 760 mmHg |
Flash Point: | 104.444 °C |
Appearance: | clear colorless to yellow liquid |
Safety: | 24/25 |
PSA: | 26.30000 |
LogP: | 2.12660 |
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The Methyl 3-chlorobenzoate, with the CAS registry number 2905-65-9, is also known as 3-Chlorobenzoic acid methyl ester. It belongs to the product categories of Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. Its EINECS registry number is 220-814-1. This chemical's molecular formula is C8H7ClO2 and molecular weight is 170.59. What's more, its IUPAC name is the same with its product name. When you are dealing with this chemical, you should avoid contacting with skin and eyes.
Physical properties about Methyl 3-chlorobenzoate are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.528; (10)Molar Refractivity: 42.92 cm3; (11)Molar Volume: 139.2 cm3; (12)Surface Tension: 38.9 dyne/cm; (13)Density: 1.224 g/cm3; (14)Flash Point: 104.4 °C; (15)Enthalpy of Vaporization: 46.79 kJ/mol; (16)Boiling Point: 231.3 °C at 760 mmHg; (17)Vapour Pressure: 0.063 mmHg at 25 °C.
Preparation of Methyl 3-chlorobenzoate: this chemical can be prepared by Methanol with 3-Chloro-benzoic acid. This reaction needs reagent triphosgene and solvent CH2Cl2 at temperature of 40 °C. The reaction time is 2 hours. The yield is 96 %.
Uses of Methyl 3-chlorobenzoate: it is used to produce other chemicals. For example, it can react with Acetonitrile to get 3-(3-Chloro-phenyl)-3-oxo-propionitrile. This reaction needs reagent NaH and solvent toluene at temperature of 60-70 °C. The reaction time is 40 hours. The yield is 70 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1cc(Cl)ccc1
(2) InChI: InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
(3) InChIKey: XRDRKVPNHIWTBX-UHFFFAOYSA-N