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Basic Information
CAS No.: 85-67-6
Name: 8-amino-5-[(p-aminophenyl)azo]naphthalene-2-sulphonic acid
Molecular Structure:
Molecular Structure of 85-67-6 (8-amino-5-[(p-aminophenyl)azo]naphthalene-2-sulphonic acid)
Formula: C16H14N4O3S
Molecular Weight: 342.37
Synonyms: 2-Naphthalenesulfonicacid, 8-amino-5-[(4-aminophenyl)azo]- (9CI);2-Naphthalenesulfonic acid,8-amino-5-[(p-aminophenyl)azo]- (8CI);8-Amino-5-[(p-aminophenyl)azo]-2-naphthalenesulfonic acid;8-Amino-5-((p-aminophenyl)azo)naphthalene-2-sulphonic acid;8-Amino-5-[(4-aminophenyl)diazenyl]naphthalene-2-sulfonic acid;
EINECS: 201-621-1
Density: 1.52 g/cm3
PSA: 139.51000
LogP: 5.90950
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Specification

The 2-Naphthalenesulfonicacid, 8-amino-5-[2-(4-aminophenyl)diazenyl]-, with the CAS registry number 85-67-6, is also known as 8-Amino-5-[(p-aminophenyl)azo]-2-naphthalenesulfonic acid. Its EINECS number is 201-621-1. This chemical's molecular formula is C16H14N4O3S and molecular weight is 342.37. What's more, its IUPAC name is 8-amino-5-[(4-aminophenyl)diazenyl]naphthalene-2-sulfonic acid.

Physical properties of 2-Naphthalenesulfonicacid, 8-amino-5-[2-(4-aminophenyl)diazenyl]- are: (1)ACD/LogP: 2.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -1.02; (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: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 82.95 Å2; (13)Index of Refraction: 1.722; (14)Molar Refractivity: 89.17 cm3; (15)Molar Volume: 225.1 cm3; (16)Polarizability: 35.35×10-24cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.52 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1N)N=NC2=C3C=CC(=CC3=C(C=C2)N)S(=O)(=O)O
(2)InChI: InChI=1S/C16H14N4O3S/c17-10-1-3-11(4-2-10)19-20-16-8-7-15(18)14-9-12(24(21,22)23)5-6-13(14)16/h1-9H,17-18H2,(H,21,22,23)
(3)InChIKey: PUFPLSIDSWPRQM-UHFFFAOYSA-N