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67828-44-8

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Basic Information
CAS No.: 67828-44-8
Name: 2,4-DIHYDROXY-5-CHLOROBENZOIC ACID
Article Data: 10
Molecular Structure:
Molecular Structure of 67828-44-8 (2,4-DIHYDROXY-5-CHLOROBENZOIC ACID)
Formula: C7H5ClO4
Molecular Weight: 188.567
Synonyms: b-Resorcylic acid, 5-chloro-(6CI,7CI);2,4-Dihydroxy-5-chlorobenzoic acid;5-Chloro-2,4-dihydroxybenzoicacid;5-Chloro-4-hydroxysalicylic acid;
EINECS: 267-267-5
Density: 1.702 g/cm3
Melting Point: 224-225℃
Boiling Point: 411.2 °C at 760 mmHg
Flash Point: 202.5 °C
PSA: 77.76000
LogP: 1.44940
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Specification

The Benzoic acid,5-chloro-2,4-dihydroxy-, with the CAS registry number 67828-44-8, is also known as 2,4-Dihydroxy-5-chlorobenzoic acid. This chemical's molecular formula is C7H5ClO4 and molecular weight is 188.57. What's more, its systematic name is 5-Chloro-2,4-dihydroxybenzoic acid and its EINECS number is 267-267-5. In addition, its classification code is Drug / Therapeutic Agent.

Physical properties of Benzoic acid,5-chloro-2,4-dihydroxy- are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 41.84 cm3; (15)Molar Volume: 110.7 cm3; (16)Polarizability: 16.58×10-24 cm3; (17)Surface Tension: 83.9 dyne/cm; (18)Density: 1.702 g/cm3; (19)Flash Point: 202.5 °C; (20)Enthalpy of Vaporization: 69.97 kJ/mol; (21)Boiling Point: 411.2 °C at 760 mmHg; (22)Vapour Pressure: 1.69E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(c(O)cc1O)C(=O)O
(2)InChI: InChI=1/C7H5ClO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)
(3)InChIKey: SAZOOWOGQNYJLS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1075 mg/kg (1075 mg/kg)   Progress in Medical Chemistry. Vol. 5, Pg. 59, 1967.