Basic information
- CAS
10514-34-8- Standard SMILES
c1ccc(-c2ccsn2)cc1- InChIKey
QTRJTMPLVIRDHO-UHFFFAOYSA-N- Molecular formula
- C9H7NS
- Average molar mass
- 161.23 g/mol
- Monoisotopic mass
- 161.0299204
Names & identifiers
- Preferred name
- 3-Phenylisothiazole
- IUPAC
- 3-phenyl-1,2-thiazole
- English name
- 3-Phenylisothiazole
- Molecular formula
- C9H7NS
- Molecular weight
- 161.22
Names & synonyms
3-PhenylisothiazoleIsothiazole, 3-phenyl-10514-34-8DTXSID60344199RefChem:281805DTXCID20295274QTRJTMPLVIRDHO-UHFFFAOYSA-N3-phenyl-1,2-thiazolephenylisothiazoleSCHEMBL301040SCHEMBL8488514SCHEMBL8489124
Show more names
SCHEMBL18283689SCHEMBL28047063AKOS006372967
Database identifiers
- CAS
10514-34-8- PubChem CID
- 595044
- DTXSID
DTXSID60344199- Nikkaji
- J113.039K
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 41.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 44 °C · 44 °C
- Boiling point
- 65 °C · 65 °C(Press: 0.2 Torr)
- Density
- 1.173 · 1.173±0.06 g/cm3(Predicted)
- pka
- 3.1 · 3.10±0.12(Predicted)
Related reactions
3 records
Compound notes
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