Basic information
- CAS
1264367-70-5- Standard SMILES
O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1- InChIKey
KBLPVLOHGYMDQP-UHFFFAOYSA-N- Molecular formula
- C16H11ClN2O9S2
- Average molar mass
- 474.9 g/mol
- Monoisotopic mass
- 473.95945
Names & identifiers
- Preferred name
- C.I. Mordant Blue 13
- IUPAC
- 3-[(5-chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Names & synonyms
C.I. Mordant Blue 137361-97-9NSC100234SCHEMBL1272519SCHEMBL1272522SCHEMBL9621486CHEMBL1626072SCHEMBL10381306SCHEMBL14463180SCHEMBL30211168DTXSID10421727DTXSID901024810
Show more names
NSC-1002342,7-Naphthalenedisulfonic acid, 3-(3-chloro-6-hydroxyphenylazo)-4,5-dihydroxy-3-((E)-(5-Chloro-2-hydroxyphenyl)diazenyl)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid3-(5-chloro-2-hydroxyphenyl)azo-4,5-dihydroxynaphtalene-2,7-disulfonic acid3-[(5-Chloro-2-hydroxyphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid1264367-70-5
Database identifiers
- CAS
1264367-70-5、7361-97-9- PubChem CID
- 13992
- DTXSID
DTXSID10421727- ChEMBL
CHEMBL1626072- Nikkaji
- J968.479D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 211 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 857
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…