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3964-57-6

Basic Information
CAS No.: 3964-57-6
Name: Benzoic acid,3-chloro-4-hydroxy-, methyl ester
Article Data: 16
Cas Database
Molecular Structure:
Molecular Structure of 3964-57-6 (Benzoic acid,3-chloro-4-hydroxy-, methyl ester)
Formula: C8H7ClO3
Molecular Weight: 186.595
Synonyms: 3-Chloro-4-hydroxybenzoicacid methyl ester;Methyl 3-chloro-4-hydroxybenzoate;NSC 210795;
EINECS: 223-573-0
Density: 1.354 g/cm3
Melting Point: 108-110 °C
Boiling Point: 284.9 °C at 760 mmHg
Flash Point: 126.1 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes: R36/37/38
Safety: 22-24/25
Transport Information: N/A
PSA: 46.53000
LogP: 1.83220
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Specification

The Benzoic acid,3-chloro-4-hydroxy-, methyl ester is an organic compound with the formula C8H7ClO3. The IUPAC name of this chemical is methyl 3-chloro-4-hydroxybenzoate. With the CAS registry number 3964-57-6, it is also named as 3-Chloro-4-hydroxybenzoic acid methyl ester. The product's category is Aromatic Esters. Besides, it should be stored in a dark dry and well-ventilated place.

Physical properties about Benzoic acid,3-chloro-4-hydroxy-, methyl ester are: (1)ACD/LogP: 2.48; (2)ACD/LogD (pH 5.5): 2.46; (3)ACD/LogD (pH 7.4): 1.85; (4)ACD/BCF (pH 5.5): 43.44; (5)ACD/BCF (pH 7.4): 10.61; (6)ACD/KOC (pH 5.5): 511.76; (7)ACD/KOC (pH 7.4): 125.01; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 44.8 cm3; (14)Molar Volume: 137.7 cm3; (15)Polarizability: 17.76×10-24cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Density: 1.354 g/cm3; (18)Flash Point: 126.1 °C; (19)Enthalpy of Vaporization: 54.5 kJ/mol; (20)Boiling Point: 284.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00168 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol and 3-chloro-4-hydroxy-benzoic acid. This reaction will need reagent sulfuric acid.

Uses of Benzoic acid,3-chloro-4-hydroxy-, methyl ester: it can be used to produce 3-chloro-4-hydroxy-benzyl alcohol by heating. It will need reagent LiAlH4 and solvent tetrahydrofuran with reaction time of 2 hours. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C(=O)OC)ccc1O
(2)InChI: InChI=1/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
(3)InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H7ClO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
(5)Std. InChIKey: ZSBIMTDWIGWJPW-UHFFFAOYSA-N