Basic information
- CAS
6631-87-4- Standard SMILES
O=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1- InChIKey
OWRLOGVOPJWMPD-UHFFFAOYSA-N- Molecular formula
- C13H11ClN2O2S
- Average molar mass
- 294.76 g/mol
- Monoisotopic mass
- 294.0229765
Names & identifiers
- Preferred name
- Aniline, N-(p-chlorophenylthiomethyl)-p-nitro-
- IUPAC
- N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline
- English name
- N-[[(4-Chlorophenyl)thio]methyl]-4-nitrobenzenamine
- Molecular formula
- C13H11ClN2O2S
- Molecular weight
- 294.76
Names & synonyms
6631-87-4ANILINE, N-(p-CHLOROPHENYLTHIOMETHYL)-p-NITRO-NSC-57942Aniline, N-(((p-chlorophenyl)thio)methyl)-p-nitro-3D8X5HG29YDTXSID00216523Benzenamine, N-(((4-chlorophenyl)thio)methyl)-4-nitro-Benzenamine, N-[[(4-chlorophenyl)thio]methyl]-4-nitro-Aniline, N-[[(p-chlorophenyl)thio]methyl]-p-nitro-RefChem:1077013DTXCID30139014CHEMBL4105391
Show more names
N-[[(4-Chlorophenyl)thio]methyl]-4-nitrobenzenamine
N-[[(p-Chlorophenyl)thio]methyl]-p-nitroanilineNSC 57942BRN 2747568N-(p-Chlorophenylthiomethyl)-p-nitroanilineN-p-Nitrophenylaminomethyl-p-chlorophenyl sulfideNSC57942WLN: WNR DM1SR DGNCIOpen2_002450
Database identifiers
- CAS
6631-87-4- PubChem CID
- 23116
- DTXSID
DTXSID00216523- ChEMBL
CHEMBL4105391- UNII
- 3D8X5HG29Y
- Nikkaji
- J55.212G
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 83.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 131 · 131-141 °C
- Boiling point
- 479.3 · 479.3±40.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -1.38 · -1.38±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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