Benzenesulfonic acid, 3,3'-[[3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl]bis[azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)]]bis-, calcium salt (1:1)
Basic information
- CAS
111636-31-8- Standard SMILES
CC1=NN(c2cccc(S(=O)(=O)[O-])c2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4cccc(S(=O)(=O)[O-])c4)N=C3C)c(Cl)c2)cc1Cl.[Ca+2]- InChIKey
OIWDZKQFPIMOBP-UHFFFAOYSA-L- Molecular formula
- C32H22CaCl2N8O8S2
- Average molar mass
- 821.7 g/mol
- Monoisotopic mass
- 820.0004983
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 3,3'-[[3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl]bis[azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)]]bis-, calcium salt (1:1)
- IUPAC
- calcium 3-[4-[[2-chloro-4-[3-chloro-4-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
- English name
- Benzenesulfonic acid, 3,3'-[(3,3'-dichloro[1,1'- biphenyl]-4,4'-diyl)bis[azo(4,5-dihydro-3-methyl -5-oxo-1H-pyrazole-4,1-diyl)]]bis-, calcium salt (1:1)
- Molecular formula
- C32H24Cl2N8O8S2.Ca
- Molecular weight
- 823.7
Names & synonyms
111636-31-8Benzenesulfonic acid, 3,3'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)))bis-, calcium salt (1:1)Benzenesulfonic acid, 3,3'-[[3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl]bis[azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)]]bis-, calcium salt (1:1)RefChem:564216OIWDZKQFPIMOBP-UHFFFAOYSA-LDTXSID401364716Benzenesulfonic acid, 3,3'-[(3,3'-dichloro[1,1'- biphenyl]-4,4'-diyl)bis[azo(4,5-dihydro-3-methyl -5-oxo-1H-pyrazole-4,1-diyl)]]bis-, calcium salt (1:1)
Database identifiers
- CAS
111636-31-8- PubChem CID
- 44148482
- DTXSID
DTXSID401364716
Properties
Computed structural properties
- Topological polar surface area
- 246 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,570
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
H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationChemical: Benzenesulfonic acid, 3,3'-[[3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl]bis[azo(4,5-dihydro-3-methyl-5-oxo-1H-pyrazole-4,1-diyl)]]bis-, calcium salt (1:1)
Other Safety InformationIMAP assessments - Further azo dyes that may release carcinogenic amines: Human health tier II assessment
Hazard Classes and CategoriesCarcinogenicity - category 1B
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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