Basic information
- Name:
Benzeneacetic acid,2-chloro-, methyl ester
- Superlist Name:
- Methyl 2-chlorophenylacetate
- CAS No.:
57486-68-7
- Molecular Structure:
- Formula:
- C9H9ClO2
- Molecular Weight:
- 184.62
- Synonyms:
- (2-Chlorophenyl)aceticacid methyl ester;2-Chlorobenzeneacetic acid methyl ester;Methyl(2-chlorophenyl)acetate;Methyl (o-chlorophenyl)acetate;
- EINECS:
- 260-764-8
- Density:
- 1.197 g/cm3
- Boiling Point:
- 240.3 °C at 760 mmHg
- Flash Point:
- 108.8 °C
- Appearance:
- clear colorless liquid.
- Hazard Symbols:
Xi- Safety Description:
- 24/25 Details
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Specification
The Benzeneacetic acid,2-chloro-, methyl ester, with the CAS registry number 57486-68-7, is also known as 2-Chlorobenzeneacetic acid methyl ester. It belongs to the product category of Aromatic Esters. Its EINECS number is 260-764-8. This chemical's molecular formula is C9H9ClO2 and formula weight is 184.62. What's more, its IUPAC name is methyl 2-(2-chlorophenyl)acetate. Its systematic name is Methyl (2-chlorophenyl)acetate. When using it, you should avoid contact with skin and eyes.
Physical properties of Benzeneacetic acid,2-chloro-, methyl ester are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 52.04; (6)ACD/BCF (pH 7.4): 52.04; (7)ACD/KOC (pH 5.5): 589.11; (8)ACD/KOC (pH 7.4): 589.11; (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: 1.523; (14)Molar Refractivity: 47.1 cm3; (15)Molar Volume: 154.1 cm3; (16)Surface Tension: 38.5 dyne/cm; (17)Density: 1.197 g/cm3; (18)Flash Point: 108.8 °C; (19)Enthalpy of Vaporization: 47.73 kJ/mol; (20)Boiling Point: 240.3 °C at 760 mmHg; (21)Vapour Pressure: 0.0382 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CC1=CC=CC=C1Cl
(2)InChI: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
(3)InChIKey: KHBWTRFWQROKJZ-UHFFFAOYSA-N
