2-Phenyl-1,3-oxathiolane
Basic information
- CAS
5721-88-0- Standard SMILES
c1ccc(C2OCCS2)cc1- InChIKey
ZEBCRXPJGNVRKH-UHFFFAOYSA-N- Molecular formula
- C9H10OS
- Average molar mass
- 166.24 g/mol
- Monoisotopic mass
- 166.04523611
Names & identifiers
- Preferred name
- 2-Phenyl-1,3-oxathiolane
- IUPAC
- 2-phenyl-1,3-oxathiolane
- English name
- 1-(1,3-Oxathiolane-2-yl)benzene
- Molecular formula
- C9H10OS
- Molecular weight
- 166.24
Names & synonyms
2-Phenyl-1,3-oxathiolane1,3-Oxathiolane, 2-phenyl-NSC 41547BRN 01208325721-88-0AI3-056545-19-01-00448 (Beilstein Handbook Reference)RefChem:265154NSC415472-phenyl-1, 3-oxathiolaneSCHEMBL1754240CHEMBL5276711
Show more names
1-(1,3-Oxathiolane-2-yl)benzeneBenzaldehyde O,S-ethylenethioacetalBenzaldehyde (ethane-1,2-diyl)thioacetal
ZEBCRXPJGNVRKH-UHFFFAOYSA-NDTXSID501312918NSC-41547SBB056712AKOS006274026ST50445072
Database identifiers
- CAS
5721-88-0- PubChem CID
- 97797
- DTXSID
DTXSID501312918- ChEMBL
CHEMBL5276711- Nikkaji
- J78.519I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 34.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 121
Physicochemical properties
- Melting point
- 62 · 62-63 °C
- Boiling point
- 86 · 86-87 °C(Press: 5 Torr)
- Density
- 1.159 · 1.159±0.06 g/cm3(Predicted)
Chemistry & industry
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Related reactions
5 records
Compound notes
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