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85953-29-3

Basic Information
CAS No.: 85953-29-3
Name: Methyl 2-chloro-4-fluorobenzoate
Article Data: 9
Molecular Structure:
Molecular Structure of 85953-29-3 (Methyl 2-chloro-4-fluorobenzoate)
Formula: C8H6ClFO2
Molecular Weight: 188.586
Synonyms: 2-Chloro-4-fluorobenzoicacid methyl ester;4-Fluoro-2-chlorobenzoic acid methyl ester;Methyl2-chloro-4-fluorobenzoate;methyl 2-chloro-4-fluorobenzenecarboxylate;
Density: 1.314 g/cm3
Melting Point: 103-105℃
Boiling Point: 224.3 °C at 760 mmHg
Flash Point: 93.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 26.30000
LogP: 2.26570
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Specification

The Methyl 2-chloro-4-fluorobenzoate, with the CAS registry number 85953-29-3, is also called methyl 2-chloro-4-fluorobenzenecarboxylate. The molecular formula of the chemical is C8H6ClFO2. And it belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Esters; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. 

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.12; (6)ACD/BCF (pH 7.4): 24.12; (7)ACD/KOC (pH 5.5): 339.71; (8)ACD/KOC (pH 7.4): 339.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 42.91 cm3; (15)Molar Volume: 143.4 cm3; (16)Polarizability: 17.01×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 93.5 °C; (20)Enthalpy of Vaporization: 46.08 kJ/mol; (21)Boiling Point: 224.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0918 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1ccc(F)cc1Cl
(2)InChI: InChI=1/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
(3)InChIKey: YZDLPZNWBRBZMZ-UHFFFAOYAI