Registration Dossier

General information

Inventory

EC number:
274-349-4
EC name:
Trisodium 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]naphthalene-1,3,5-trisulphonate
CAS number:
70161-14-7

No inventory information available

Reference substance information

IUPAC name:
trisodium 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,5-trisulfonate
Synonyms
Names:
1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino] -4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino ]phenyl]azo]-, trisodium salt
1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]azo]-, trisodium salt
Identifier:
CAS number
70161-14-7
Identifier:
IUPAC name
trisodium 7-({4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazenyl)naphthalene-1,3,5-trisulfonate
Identifier:
common name
Reactive Orange 12
Identifier:
other: InChl
1S/C20H16ClN9O10S3.3Na/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37;;;/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28);;;/q;3*+1/p-3/b30-29+;;;
Identifier:
other: SMILES notation
S(c1c(\N=N\c2c(NC(=O)N)cc(Nc3nc(N)nc(n3)Cl)cc2)cc2c(S([O-])(=O)=O)cc(S([O-])(=O)=O)cc2c1)([O-])(=O)=O.[Na+].[Na+].[Na+]
trisodium 7-({4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazenyl)naphthalene-1,3,5-trisulfonate

CAS information

CAS number:
70161-14-7

Molecular and structural information

Molecular formula:
C20H16ClN9O10S3.3Na
Molecular weight:
739.989
SMILES notation:
[Na+].[Na+].[Na+].Nc4nc(Nc3cc(NC(N)=O)c(N=Nc2cc1c(cc(cc1c(c2)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)cc3)nc(Cl)n4
InChl:
InChI=1/C20H16ClN9O10S3.3Na/c21-17-26-18(22)28-20(27-17)24-8-1-2-13(14(4-8)25-19(23)31)30-29-9-3-11-12(15(5-9)42(35,36)37)6-10(41(32,33)34)7-16(11)43(38,39)40;;;/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28);;;/q;3*+1/p-3
Structural formula:
Chemical structure