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5855-78-7

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Basic Information
CAS No.: 5855-78-7
Name: C.A. acid
Molecular Structure:
Molecular Structure of 5855-78-7 (C.A. acid)
Formula: C7H6ClNO5S
Molecular Weight: 251.64424
Synonyms: 3-Amino-6-chloro-4-sulfobenzoicacid;5-Amino-2-chloro-4-sulfobenzoic acid;
EINECS: 227-468-0
Density: 1.81g/cm3
PSA: 126.07000
LogP: 2.52910
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Specification

The 5-Amino-2-chloro-4-sulfobenzoic acid , with cas registry number of 5855-78-7, is a kind of intermediate. It is also called Benzoic acid, 5-amino-2-chloro-4-sulfo- . As a chemical, it has several names through different rules. Its IUPAC name and systematic name are the same which is 5-Amino-2-chloro-4-sulfobenzoic acid . Its EINECS registry number is 227-468-0.

Physical properties of 5-Amino-2-chloro-4-sulfobenzoic acid are: (1) ACD/LogP: 1.12 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): -3.37; (4) ACD/LogD (pH 7.4): -3.38 ; (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: 6 ; (10) #H bond donors: 4 ; (11) #Freely Rotating Bonds: 3 ; (12) Index of Refraction: 1.668 ; (13) Molar Refractivity: 51.82 cm3 ; (14) Molar Volume: 138.9 cm3 ; (15) Surface Tension: 88.1 dyne/cm ; (16) Density: 1.81 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES:O=C(O)c1cc(c(cc1Cl)S(=O)(=O)O)N;
(2) InChI:InChI=1/C7H6ClNO5S/c8-4-2-6(15(12,13)14)5(9)1-3(4)7(10)11/h1-2H,9H2,(H,10,11)(H,12,13,14) ;
(3) InChIKey:JGSAMPZLJLDOKW-UHFFFAOYAS

This chemical is sold in the market. But the suppliers are not so many. Some of them include Shao Xing Empire Import&Export CO.,ltd, TRUST&WE Co.,Ltd., and Shangyu Aoshengte Chemical Co., Ltd.. The content is generally about 98%.