Basic information
- CAS
822-84-4- Standard SMILES
O=[N+]([O-])c1ccsc1- InChIKey
SIPCFXFCVTUAID-UHFFFAOYSA-N- Molecular formula
- C4H3NO2S
- Average molar mass
- 129.14 g/mol
- Monoisotopic mass
- 128.98844951
Names & identifiers
- Preferred name
- 3-Nitrothiophene
- IUPAC
- 3-nitrothiophene
- English name
- 3-nitrothiophene
- Molecular formula
- C4H3NO2S
- Molecular weight
- 129.14
Names & synonyms
3-NitrothiopheneThiophene, 3-nitro-BRN 0110656EINECS 212-502-9DTXSID102316215-17-01-00313 (Beilstein Handbook Reference)RefChem:95063DTXCID40154112212-502-9InChI=1/C4H3NO2S/c6-5(7)4-1-2-8-3-4/h1-3822-84-43-nitro-thiophene
Show more names
5UYG7DDL72SCHEMBL449249SCHEMBL451049SCHEMBL451882SCHEMBL827990SBB085734AKOS000282449DB-083110
Database identifiers
- CAS
822-84-4- PubChem CID
- 69974
- DTXSID
DTXSID10231621- UNII
- 5UYG7DDL72
- EC Number
- 212-502-9
- Nikkaji
- J59.667A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 74.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 101
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP1.55
Physicochemical properties
- Melting point
- 78.5 °C · 78.5°C
- Boiling point
- 225 °C · 225°C
- Density
- 1.426 · 1.426 (estimate)
- refractive index
- 1.513 · 1.5130 (estimate)
- form
- solid
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
1 records
Compound notes
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