Methyldichloroacetate

Details:

1.Introduction of 116-54-1

Methyldichloroacetate is a kind of white crystal powder with CAS registry number as 116-54-1. It has synonyms as aceticacid,dichloro-,methylester; dichloro-aceticacimethylester; ethanoicacid,dichloro-,methylester; methyl2,2-dichloroacetate; methyldichloroethanoate; methyl dichloroacetate; dimethoxyacetic acid methyl ester; dichloroacetic acid methyl ester. Its molecular formula is C3H4Cl2O2 and molecular weight is 142.96866.

2.Predicted data of 116-54-1

ACD/LogP: 1.001
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 5.5): 83.45
ACD/KOC (pH 7.4): 83.45
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
Polar Surface Area: 26.3?²
Index of Refraction: 1.436
Molar Refractivity: 27.379 cm³
Molar Volume: 104.684 cm³
Polarizability: 10.854 10-24cm³
Surface Tension: 32.7919998168945 dyne/cm
Density: 1.366 g/cm³
Flash Point: 80 °C
Enthalpy of Vaporization: 39.28 kJ/mol
Boiling Point: 142.799 °C at 760 mmHg
Vapour Pressure: 5.49599981307983 mmHg at 25°C

3.Structure Descriptors of 116-54-1

(1)InChI: InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
(2)InChIKey: HKMLRUAPIDAGIE-UHFFFAOYSA-N
(3)Canonical SMILES : COC(=O)C(Cl)Cl

4.Chemical Properties of 116-54-1

mp: -52 °C
bp: 143 °C(lit.)
density: 1.381 g/mL at 25 °C(lit.)
refractive index: n20/D 1.442(lit.)
Fp: 176 °F
Water Solubility: Slightly soluble