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Reference substances

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General information

Inventory

EC number:
276-057-2
EC name:
Calcium bis[4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitrobenzenesulphonate]
CAS number:
71832-85-4

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Reference substance information

IUPAC name:
calcium bis(4-[(E)-2-{1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazen-1-yl]-3-nitrobenzene-1-sulfonate)
Synonyms
Names:
Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino] carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)
Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)
Identifier:
CAS number
71832-85-4
Identifier:
IUPAC name
Calcium bis[4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitrobenzenesulphonate]
Identifier:
other:
Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino] carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)
Identifier:
other:
Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)
Identifier:
other: InChl
InChI=1S/2C16H13ClN4O7S.Ca/c2*1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2*2-8,15H,1H3,(H,18,23)(H,26,27,28);/q;;+2/p-2/b2*20-19+;
Identifier:
other: SMILES notation
[Ca+2].CC(=O)C(\N=N\c1ccc(cc1[N+](=O)[O-])S(=O)(=O)[O-])C(=O)Nc2ccccc2Cl.CC(=O)C(\N=N\c3ccc(cc3[N+](=O)[O-])S(=O)(=O)[O-])C(=O)Nc4ccccc4Cl
Identifier:
other:
calcium bis[4-({1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazenyl)-3-nitrobenzenesulfonate]
calcium bis[4-({1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazenyl)-3-nitrobenzenesulfonate]

CAS information

CAS number:
71832-85-4

Molecular and structural information

Molecular formula:
C16H13ClN4O7S.1/2Ca
Molecular weight:
919.692
SMILES notation:
[Ca+2].Clc2ccccc2NC(=O)C(N=Nc1ccc(cc1[N+]([O-])=O)S([O-])(=O)=O)C(C)=O.[O-]S(=O)(=O)c2ccc(N=NC(C(C)=O)C(=O)Nc1ccccc1Cl)c(c2)[N+]([O-])=O
InChl:
InChI=1/2C16H13ClN4O7S.Ca/c2*1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2*2-8,15H,1H3,(H,18,23)(H,26,27,28);/q;;+2/p-2
Structural formula:
Chemical structure