{[3-(Trifluoromethyl)phenyl]sulfanyl}acetate
Basic information
- CAS
349-83-7- Standard SMILES
O=C([O-])CSc1cccc(C(F)(F)F)c1- InChIKey
YBUZSRSMQIEFBR-UHFFFAOYSA-M- Molecular formula
- C9H6F3O2S-
- Average molar mass
- 235.2 g/mol
- Monoisotopic mass
- 235.00406009
Names & identifiers
- Preferred name
- {[3-(Trifluoromethyl)phenyl]sulfanyl}acetate
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
- English name
- 2-(4-(Trifluoromethyl)phenylthio)acetic acid
- Molecular formula
- C9H7F3O2S
- Molecular weight
- 236.21
Names & synonyms
DTXSID60956377{[3-(Trifluoromethyl)phenyl]sulfanyl}acetateTrifluoromethylphenylthioaceticacid(Trifluoromethyl)phenylüthioacetic acid2-(4-(Trifluoromethyl)phenylthio)acetic acid[(4-(TRIFLUOROMETHYL)PHENYL)THIO]ACETIC ACID2-[3-(trifluoromethyl)phenyl]ethanethioic S-acid{[3-(trifluoromethyl)phenyl]sulfanyl}acetic acidAcetic acid, 2-[[3-(trifluoromethyl)phenyl]thio]-
Database identifiers
- CAS
349-83-7- PubChem CID
- 6928074
- DTXSID
DTXSID60956377
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 65.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- -1
- Complexity
- 224
Physicochemical properties
- Melting point
- 105 · 105-107°C
- Boiling point
- 105 · 105-107°C
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HS Code
- 2930909899 · 2930909899
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2930909899
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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