CAS No.76613-71-3,PIGMENT RED 58:1 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76613-71-3
Name:	PIGMENT RED 58:1

Formula:	C₁₇H₉BaClN₂O₆S
Molecular Weight:	542.10816
Synonyms:	2-Naphthalenecarboxylicacid, 4-[(4-chloro-3-sulfophenyl)azo]-3-hydroxy-, barium salt (1:1) (9CI);C.I.15825:1;C.I. Pigment Red 58:1;Pigment Red 58:1;
PSA:	136.83000
LogP:	5.22020

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Specification

The 2-Naphthalenecarboxylicacid, 4-[2-(4-chloro-3-sulfophenyl)diazenyl]-3-hydroxy-, barium salt (1:1), with the CAS registry number 76613-71-3, has the IUPAC name of barium(2+);(4Z)-4-[(4-chloro-3-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate. And the molecular formula of the chemical is C₁₇H₉BaClN₂O₆S.

The characteristics of 2-Naphthalenecarboxylicacid, 4-[2-(4-chloro-3-sulfophenyl)diazenyl]-3-hydroxy-, barium salt (1:1) are as followings: (1)H-Bond Donor 1; (2)H-Bond Acceptor 8; (3)Rotatable Bond Count 2; (4)Tautomer Count 4; (5)Exact Mass 541.892225; (6)MonoIsotopic Mass 541.892225; (7)Topological Polar Surface Area 147; (8)Heavy Atom Count 28; (9)Formal Charge 0; (10)Complexity 769; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 1; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 2.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C1=CC=C2C(=C1)C=C(C(=O)C2=NNC3=CC(=C(C=C3)Cl)S(=O)(=O)[O-])C(=O)[O-].[Ba+2]
(2)InChI: InChI=1S/C17H11ClN2O6S.Ba/c18-13-6-5-10(8-14(13)27(24,
25)26)19-20-15-11-4-2-1-3-9(11)7-12(16(15)21)17(22)23;/h1-8,19H,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-15-
(3)InChIKey: ISUHTDHLUAXGMA-CRDKNBMZSA-L