3-Methanesulfonyl-5-(trifluoromethyl)benzoic acid

HCID 21544516

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Basic information

CAS: 53985-43-6
Standard SMILES: CS(=O)(=O)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: NXGFECHNVOBBHS-UHFFFAOYSA-N
Molecular formula: C9H7F3O4S
Average molar mass: 268.21 g/mol

Names & identifiers

Preferred name: 3-Methanesulfonyl-5-(trifluoromethyl)benzoic acid
IUPAC: 3-methylsulfonyl-5-(trifluoromethyl)benzoic acid

Names & synonyms

53985-43-63-methanesulfonyl-5-(trifluoromethyl)benzoic acidRefChem:502977862-524-33-(methylsulfonyl)-5-(trifluoromethyl)benzoic acid3-methanesulfonyl-5-trifluoromethylbenzoic acid3-Methanesulfonyl-5-trifluoromethylbenzoic ac idSCHEMBL12097304SCHEMBL30738524MFCD27925102AKOS040766267DB-218102

Show more names

3-methanesulfonyl-5-trifiuoromethyl-benzoic acid3-methanesulfonyl-5-trifluoromethyl-benzoic acid3-methylsulfonyl-5-(trifluoromethyl)benzoic acidEN300-142651783-(methylsulfonyl)-5-(trifluoromethyl)-benzoic acidF3409-1297Z1916856342

Database identifiers

CAS: 53985-43-6
PubChem CID: 21544516
EC Number: 862-524-3

Properties

Computed structural propertiesFilling in

XLogP: 1.6
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 395

Safety & regulation

GHS classification

GHS Classification · 4 items

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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.