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| CAS No.: | 34113-69-4 |
|---|---|
| Name: | 4-Chloro-3-hydroxybenzoic acid |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H5ClO3 |
| Molecular Weight: | 172.568 |
| Synonyms: | 3-Hydroxy-4-chlorobenzoicacid; |
| Density: | 1.536 g/cm3 |
| Melting Point: | 219.5-220.5 °C |
| Boiling Point: | 345.4 °C at 760 mmHg |
| Flash Point: | 162.7 °C |
| Hazard Symbols: |
 Xi
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- 852475-26-4MC1568
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Specification
The Benzoic acid,4-chloro-3-hydroxy-, with the CAS registry number 34113-69-4, has the systematic name of 4-chloro-3-hydroxybenzoic acid. It belongs to the following product categories: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C7H5ClO3.
The characteristics of Benzoic acid,4-chloro-3-hydroxy- are as followings: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): -0.84; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.63; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 39.95 cm3; (15)Molar Volume: 112.3 cm3; (16)Polarizability: 15.84×10-24cm3; (17)Surface Tension: 66 dyne/cm; (18)Density: 1.536 g/cm3; (19)Flash Point: 162.7 °C; (20)Enthalpy of Vaporization: 62.21 kJ/mol; (21)Boiling Point: 345.4 °C at 760 mmHg; (22)Vapour Pressure: 2.34E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(C(=O)O)cc1O
(2)InChI: InChI=1/C7H5ClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
(3)InChIKey: SCPUNJAMWFAYED-UHFFFAOYAQ