Benzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)-
Basic information
- CAS
16174-88-2- Standard SMILES
O=C(O)c1ccccc1Sc1cccc(C(F)(F)F)c1- InChIKey
JFNWLZMHYFDRNE-UHFFFAOYSA-N- Molecular formula
- C14H9F3O2S
- Average molar mass
- 298.28 g/mol
- Monoisotopic mass
- 298.02753519
Names & identifiers
- Preferred name
- Benzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)-
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acid
- English name
- 2-{[3-(trifluoromethyl)phenyl]thio}benzoic acid
- Molecular formula
- C14H9F3O2S
- Molecular weight
- 298.28
Names & synonyms
16174-88-2BRN 26625212-((3-(Trifluoromethyl)phenyl)thio)benzoic acidBenzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)-Benzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)-(9CI)o-((alpha,alpha,alpha-Trifluoro-m-tolyl)thio)benzoic acidDTXSID70167230BENZOIC ACID, o-((alpha,alpha,alpha-TRIFLUORO-m-TOLYL)THIO)-RefChem:326647DTXCID00897212-[3-(trifluoromethyl)phenyl]sulfanylbenzoic acidSCHEMBL8533504
Show more names
2-{[3-(trifluoromethyl)phenyl]thio}benzoic acidBenzoic acid, 2-[[3-(trifluoromethyl)phenyl]thio]-
CHEMBL3277067JFNWLZMHYFDRNE-UHFFFAOYSA-N2-{[3-(TRIFLUOROMETHYL)PHENYL]SULFANYL}BENZOIC ACIDBenzoic acid, 2-((3-(trifluoromethyl)phenyl)thio)- (9CI)
Database identifiers
- CAS
16174-88-2- PubChem CID
- 27735
- DTXSID
DTXSID70167230- ChEMBL
CHEMBL3277067- Nikkaji
- J87.849I
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 147.5 · 147.5-148.5 °C(Solv: benzene (71-43-2))
- Boiling point
- 388.2 · 388.2±42.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.42 · 3.42±0.36(Predicted)
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Related reactions
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Compound notes
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