CAS 109787-11-3 4-(Trifluoromethyl)benzene-1-sulfonic acid (HCID 9877914)

Substructure search Find similar structures

Basic information

CAS: 109787-11-3
Standard SMILES: O=S(=O)(O)c1ccc(C(F)(F)F)cc1
InChIKey: RLTPXEAFDJVHSN-UHFFFAOYSA-N
Molecular formula: C7H5F3O3S
Average molar mass: 226.17 g/mol
Monoisotopic mass: 225.99114968

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzene-1-sulfonic acid
IUPAC: 4-(trifluoromethyl)benzenesulfonic acid
English name: Benzenesulfonic acid, 4-(trifluoromethyl)-
Molecular formula: C7H5F3O3S
Molecular weight: 226.17

Names & synonyms

109787-11-34-(trifluoromethyl)benzene-1-sulfonic acidRefChem:517127985-861-94-(trifluoromethyl)benzenesulfonic AcidMFCD27941483starbld0016182Benzenesulfonic acid, 4-(trifluoromethyl)-SCHEMBL230582SCHEMBL1146306SCHEMBL7047181KFHZUQBDUVVCJQ-UHFFFAOYSA-N

Show more names

4-trifluoromethylbenzenesulfonic acid4-(trifluoromethyl)benzene-1-sulfonicacidAS-97789G71248EN300-3524764

Database identifiers

CAS: 109787-11-3
PubChem CID: 9877914
EC Number: 985-861-9
Nikkaji: J1.024.949J

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 62.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 282

Physicochemical properties

Density: 1.552 · 1.552±0.06 g/cm3(Predicted)
pka: -1.11 · -1.11±0.50(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, 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.