4-Nitro-4'-amino-stilbene-2,2'-disulphonic acid

HCID 67071CAS 119-72-2

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIKey: GHBWBMDGBCKAQU-UHFFFAOYSA-N
Molecular formula: C14H12N2O8S2
Average molar mass: 400.4 g/mol
Monoisotopic mass: 400.00350734

Names & identifiers

Preferred name: 4-Nitro-4'-amino-stilbene-2,2'-disulphonic acid
IUPAC: 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
English name: 4-Nitro-4'-aminostilbene-2,2'-disulfonic acid
Molecular formula: C14H12N2O8S2
Molecular weight: 400.38

Names & synonyms

SCHEMBL1536243SCHEMBL296927254-amino-4'-nitrostilbene-2,2-disulfonic acid4-nitro-4'-amino-stilbene-2,2'-disulphonic acid4-Nitro-4\'-aminostilbene-2,2\'-disulfonic acid4-Amino-4a(2)-nitrostilbene-2,2a(2)-disulfonic acid2-[2-(4-Amino-2-sulfophenyl)ethen-1-yl]-5-nitrobenzene-1-sulfonic acid4-AMINO-4'-NITROSTILBENE-2,2'-DISULFONIC ACIDNASDA4 NASDAANSDACIDSemi DAS

Show more names

-disulfonic acid-aminodiphenyl sulfone4-amino-4’-nitro-2’-stilbenedisulfonicacid4-Nitro-4'-aminostilbene-2,2'-disulfonicaci4-amino-4’-nitro-2,2’-stilbenedisulfonicacid

Database identifiers

CAS: 119-72-2
PubChem CID: 67071
DTXSID: DTXSID6059493

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 197 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 747

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 300 °C · >300°C
Density: 1.5746 · 1.5746 (rough estimate)
refractive index: 1.69 · 1.6900 (estimate)
pka: -1.31 · -1.31±0.45(Predicted)
Water Solubility: Soluble in water.
CAS DataBase Reference: 119 · 119-72-2(CAS DataBase Reference)
FDA UNII: 8 NM345BG9 · P8NM345BG9
EPA Substance Registry System: 5 · Benzenesulfonic acid, 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]- (119-72-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RTECS: 6100000 · WJ6100000
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
rtecs: WJ6100000
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses4-Nitro-4''-aminostilbene-2,2''-disulfonic Acid is used as a reactant in the synthesis of triazine-containing asymmetrical fluorescent brighteners.