Benzenecarbothioic acid, S-(4-bromophenyl) ester
Basic information
- CAS
28122-80-7- Standard SMILES
O=C(Sc1ccc(Br)cc1)c1ccccc1- InChIKey
SMAUCUNUIDJINO-UHFFFAOYSA-N- Molecular formula
- C13H9BrOS
- Average molar mass
- 293.18 g/mol
- Monoisotopic mass
- 291.95575
Names & identifiers
- Preferred name
- Benzenecarbothioic acid, S-(4-bromophenyl) ester
- IUPAC
- S-(4-bromophenyl) benzenecarbothioate
- English name
- Thiobenzoic acid S-(4-bromophenyl) ester
- Molecular formula
- C13H9BrOS
- Molecular weight
- 293.18
Names & synonyms
28122-80-7Benzenecarbothioic acid, S-(4-bromophenyl) esterBENZOIC ACID, THIO-, S-(p-BROMOPHENYL) ESTERDTXSID40182399RefChem:1078386DTXCID00104890S-(p-Bromophenyl) thiobenzoateS-(4-bromophenyl) benzenecarbothioateNSC 99115BRN 1961381NSC99115WLN: ER DSVR
Show more names
4-Bromo-1-(benzoylthio)benzeneS-(4-Bromophenyl)=benzenecarbothioateThiobenzoic acid S-(4-bromophenyl) ester
S-(4-bromophenyl) benzothioateSCHEMBL11036672NSC-99115Benzoic acid, S-(p-bromophenyl) ester
Database identifiers
- CAS
28122-80-7- PubChem CID
- 34164
- DTXSID
DTXSID40182399- Nikkaji
- J42.028J
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 230
Physicochemical properties
- Melting point
- 82 · 82-84 °C
- Boiling point
- 364.9 · 364.9±34.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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