4-Trifluoromethanesulfonylbenzoic acid
Basic information
- CAS
312-22-1- Standard SMILES
O=C(O)c1ccc(S(=O)(=O)C(F)(F)F)cc1- InChIKey
OQBZJBCMJFAWCV-UHFFFAOYSA-N- Molecular formula
- C8H5F3O4S
- Average molar mass
- 254.18 g/mol
- Monoisotopic mass
- 253.9860643
Names & identifiers
- Preferred name
- 4-Trifluoromethanesulfonylbenzoic acid
- IUPAC
- 4-(trifluoromethylsulfonyl)benzoic acid
- English name
- Benzoic acid, 4-[(trifluoromethyl)sulfonyl]-
- Molecular formula
- C8H5F3O4S
- Molecular weight
- 254.18
Names & synonyms
4-((Trifluoromethyl)sulfonyl)benzoic acid4-trifluoromethanesulfonylbenzoic acid4-[(trifluoromethyl)sulfonyl]benzoic acidRefChem:527076869-777-9312-22-14-(trifluoromethylsulfonyl)benzoic AcidBenzoic acid, 4-[(trifluoromethyl)sulfonyl]-MFCD007667604-Trifluoromethanesulfonyl-benzoic acidCHEMBL98467SCHEMBL1018442
Show more names
DTXSID30359634AKOS008965829AT108834-(Trifluoromethanesulfonyl)benzoic acid4-((Trifluoromethyl)sulfonyl)benzoicacidBS-14065DB-184219CS-0215917
Database identifiers
- CAS
312-22-1- PubChem CID
- 977028
- DTXSID
DTXSID30359634- ChEMBL
CHEMBL98467- EC Number
- 869-777-9
- Nikkaji
- J402.369B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Melting point
- 239 · 239-240 °C(Solv: ethanol (64-17-5))
- Boiling point
- 365.4 · 365.4±42.0 °C(Predicted)
- Density
- 1.587 · 1.587±0.06 g/cm3(Predicted)
- pka
- 3.28 · 3.28±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
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Related reactions
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Compound notes
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