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| CAS No.: | 620-73-5 |
|---|---|
| Name: | Phenyl 2-chloroacetate |
| Molecular Structure: | |
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| Formula: | C8H7ClO2 |
| Molecular Weight: | 170.595 |
| Synonyms: | Aceticacid, chloro-, phenyl ester (6CI,7CI,8CI,9CI);NSC 166432;Phenyl2-chloroacetate;Phenyl chloroacetate;Acetic acid, chloro-, phenyl ester;acetic acid, 2-chloro-, phenyl ester; |
| EINECS: | 210-650-9 |
| Density: | 1.232 g/cm3 |
| Melting Point: | 44.5°C |
| Boiling Point: | 107.5 °C |
| Flash Point: | 233.2 °C at 760 mmHg |
| PSA: | 26.30000 |
| LogP: | 1.83080 |
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Specification
The Phenyl 2-chloroacetate, with the CAS registry number 620-73-5 and EINECS registry number 210-650-9, has the systematic name of phenyl chloroacetate. The molecular formula of the chemical is C8H7ClO2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.45; (6)ACD/BCF (pH 7.4): 13.45; (7)ACD/KOC (pH 5.5): 223.59; (8)ACD/KOC (pH 7.4): 223.59; (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: 1.525; (14)Molar Refractivity: 42.44 cm3; (15)Molar Volume: 138.4 cm3; (16)Polarizability: 16.82×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.232 g/cm3; (19)Flash Point: 107.5 °C; (20)Enthalpy of Vaporization: 47 kJ/mol; (21)Boiling Point: 233.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0564 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccccc1)CCl
(2)InChI: InChI=1/C8H7ClO2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2
(3)InChIKey: AGUWUIVKDXDKBT-UHFFFAOYAH