Basic information
- CAS
4005-68-9- Standard SMILES
O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1- InChIKey
HLISYGBBLOOIQF-UHFFFAOYSA-N- Molecular formula
- C18H15N3O3S
- Average molar mass
- 353.4 g/mol
- Monoisotopic mass
- 353.08341252
Overview
3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is a member of azobenzenes, an arenesulfonic acid, an aromatic amine and a secondary amino compound. It is a conjugate acid of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.
Names & identifiers
- Preferred name
- 4-(Phenylamino)-3'-sulfoazobenzene
- IUPAC
- 3-[(4-anilinophenyl)diazenyl]benzenesulfonic acid
- English name
- 3-[(4-anilinophenyl)azo]benzenesulphonic acid
- Molecular formula
- C18H15N3O3S
- Molecular weight
- 353.39
Names & synonyms
4005-68-94-(Phenylamino)-3'-sulfoazobenzene3-[(4-anilinophenyl)diazenyl]benzenesulfonic acid3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonic acid3-[(4-anilinophenyl)azo]benzenesulphonic acidBenzenesulfonic acid, 3-((4-(phenylamino)phenyl)azo)-3-((4-Anilinophenyl)azo)benzenesulphonic acidBenzenesulfonic acid, 3-[[4-(phenylamino)phenyl]azo]-Benzenesulfonic acid, 3-[2-[4-(phenylamino)phenyl]diazenyl]-EINECS 223-658-2MethanylgelbBenzenesulfonic acid, 3-(2-(4-(phenylamino)phenyl)diazenyl)-
Show more names
3-[(4-Anilinophenyl)azo]benzenesulfonic acid3-[[4-(phenylamino)phenyl]azo]-Benzenesulfonic acid1-(4-Phenylaminobenzene-1-azo)benzene-3-sulfonic acid
Benzenesulfonic acid, m-(p-anilinophenylazo)-starbld0000858Metanil yellow free acidSCHEMBL109593SCHEMBL146552DTXSID2063260SCHEMBL15313407CHEBI:87240
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- -0.96 · -0.96±0.30(Predicted)
- EPA Substance Registry System
- 3 · Benzenesulfonic acid, 3-[[4-(phenylamino)phenyl]azo]- (4005-68-9)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 312 · H312-H318-H332-H302
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 104 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzenesulfonic acid, 3-[[4-(phenylamino)phenyl]azo]-
Other Safety InformationIMAP assessments - Benzenesulfonic acid, 3-[[4-(phenylamino)phenyl]azo]-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H312-H318-H332-H302
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 3-[2-[4-(phenylamino)phenyl]diazenyl]-: ACTIVE
Additional notes
DefinitionChEBI: A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium alt is the biological stain 'metanil yellow'.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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