S-Phenyl p-nitrothiobenzoate
Basic information
- CAS
3128-43-6- Standard SMILES
O=C(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1- InChIKey
OJZKFJGPRODCAB-UHFFFAOYSA-N- Molecular formula
- C13H9NO3S
- Average molar mass
- 259.28 g/mol
- Monoisotopic mass
- 259.03031432
Names & identifiers
- Preferred name
- S-Phenyl p-nitrothiobenzoate
- IUPAC
- S-phenyl 4-nitrobenzenecarbothioate
- English name
- 4-Nitrothiobenzoic acid S-phenyl ester
- Molecular formula
- C13H9NO3S
- Molecular weight
- 259.28
Names & synonyms
S-Phenyl p-nitrothiobenzoate3128-43-6BENZOIC ACID, p-NITROTHIO-, S-PHENYL ESTERNSC 57941BRN 2280611Benzenecarbothioic acid, 4-nitro-, S-phenyl ester4-Nitrothiobenzoic acid S-phenyl esterWLN: WNR DVSRNCIOpen2_002410S-phenyl 4-nitrobenzothioate4-09-00-01398 (Beilstein Handbook Reference)Benzoic acid, S-phenyl ester
Show more names
S-Phenyl=4-nitrobenzenecarbothioatep-Nitrothiobenzoic acid S-phenyl ester4-(Nitro)thiobenzoic acid S-phenyl ester
DTXSID60185201NSC57941NSC-57941S-Phenyl 4-nitrobenzene-1-carbothioate4-Nitro-thiobenzoic acid S-phenyl ester
Database identifiers
- CAS
3128-43-6- PubChem CID
- 18408
- DTXSID
DTXSID60185201- Nikkaji
- J42.037I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 88.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 302
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 159 · 159-160 °C
- Boiling point
- 412 · 412.0±37.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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