Basic information
- CAS
208038-89-5- Standard SMILES
Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1- InChIKey
JYUWIOFDMMGBQI-UHFFFAOYSA-N- Molecular formula
- C12H10N2O2S
- Average molar mass
- 246.29 g/mol
- Monoisotopic mass
- 246.04629874
Names & identifiers
- Preferred name
- 3-Nitro-5-(phenylsulfanyl)aniline
- IUPAC
- 3-nitro-5-phenylsulfanylaniline
- English name
- 3-Nitro-5-(phenylthio)benzenamine
- Molecular formula
- C12H10N2O2S
- Molecular weight
- 246.29
Names & synonyms
208038-89-53-nitro-5-(phenylsulfanyl)anilineDTXSID00351443RefChem:281310DTXCID30302509Benzenamine,3-nitro-5-(phenylthio)-3-Nitro-5-(phenylthio)aniline3-nitro-5-phenylthiophenylamine3-nitro-5-phenylsulfanylaniline3-nitro-5-(phenyl-thio)aniline3-nitro-5-phenylsulfanyl-anilineMFCD01103800
Show more names
Benzenamine, 3-nitro-5-(phenylthio)-
SBB001608STK760851AKOS000280883ST4048437CS-0320708EU-0018667AG-205/25011069SR-01000525558
Database identifiers
- CAS
208038-89-5- PubChem CID
- 700475
- DTXSID
DTXSID00351443- Nikkaji
- J2.513.578D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Melting point
- 102 · 102-104 °C
- Boiling point
- 464.1 · 464.1±35.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 1.72 · 1.72±0.10(Predicted)
Chemistry & industry
Suppliers1 total
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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