Basic information
- CAS
5433-54-5- Standard SMILES
O=C(O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1- InChIKey
KSDPKHIFHRHXGJ-UHFFFAOYSA-N- Molecular formula
- C8H6F3NO4S
- Average molar mass
- 269.2 g/mol
- Monoisotopic mass
- 268.99696333
Names & identifiers
- Preferred name
- 4-(Trifluoromethylsulfonamido)benzoic acid
- IUPAC
- 4-(trifluoromethylsulfonylamino)benzoic acid
- English name
- 4-(trifluoromethylsulfonamido)benzoic acid
- Molecular formula
- C8H6F3NO4S
- Molecular weight
- 269.1977496
Names & synonyms
4-(trifluoromethylsulfonamido)benzoic acidRefChem:517197819-866-35433-54-54-{[(trifluoromethyl)sulfonyl]amino}benzoic acid4-(trifluoromethylsulfonylamino)benzoic acid4-trifluoromethanesulfonamidobenzoic acid4-(TRIFLUOROMETHANESULFONAMIDO)BENZOIC ACID4-((trifluoromethyl)sulfonamido)benzoic acidNSC7172CHEMBL130601SCHEMBL7279576
Show more names
DTXSID50278414KSDPKHIFHRHXGJ-UHFFFAOYSA-NFAA43354NSC-7172SB820134-(trifluoromethylsulfonamido)benzoicacidCS-0233289EN300-132336
Database identifiers
- CAS
5433-54-5- PubChem CID
- 222020
- DTXSID
DTXSID50278414- ChEMBL
CHEMBL130601- EC Number
- 819-866-3
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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