4-(Trifluoromethyl)benzenesulfonamide

HCID 70018

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Basic information

CAS: 830-43-3
Standard SMILES: NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N
Molecular formula: C7H6F3NO2S
Average molar mass: 225.19 g/mol
Monoisotopic mass: 225.00713409

Names & identifiers

Preferred name: 4-(Trifluoromethyl)benzenesulfonamide
IUPAC: 4-(trifluoromethyl)benzenesulfonamide
English name: 4-(Trifluoromethyl)benzenesulfonamide
Molecular formula: C7H6F3NO2S
Molecular weight: 225.19

Names & synonyms

4-(Trifluoromethyl)benzenesulfonamideRefChem:517131830-43-34-(trifluoromethyl)benzene-1-sulfonamide4-trifluoromethylbenzenesulfonamideBenzenesulfonamide, p-(trifluoromethyl)-Benzenesulfonamide, 4-(trifluoromethyl)-4-Trifluoromethylbenzenesulphonamidep-(Trifluoromethyl)benzenesulfonamideMFCD00159251EINECS 212-596-1p-trifluoromethylbenzenesulfonamide

Show more names

4-(TRIIFLAB-BB F1084-00624-(TRIFLUOROMETHYL)SULPHONAMIDE4-TrifluoromethylbenzenesulphomideΑ,Α,Α-Trifluorotoluene-4-Sulfonamide4-(TrifluoroMethyl)benzenesulfonaideΑ,Α,Α-Trifluorotoluene-4-Sulfonamidep-(trifluoromethyl)-benzenesulfonamid4-(TRIFLUOROMETHYL)BENZENESULPHONAMIDE

DTXSID502321174-(trifluoromethyl)-benzenesulfonamideAKOS000141373SB804094-(Trifluoromethyl)benzenesulfonamide #EN300-27002alpha,alpha,alpha-trifluoro-p-toluenesulfonamidealpha,alpha,alpha-Trifluorotoluene-4-sulfonamide

Database identifiers

CAS: 830-43-3
PubChem CID: 70018
DTXSID: DTXSID50232117
ChEMBL: CHEMBL4094700
EC Number: 212-596-1
Nikkaji: J49.117I

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 285

Physicochemical properties

Melting point: 175 · 175-180 °C(lit.)
Boiling point: 304.8 · 304.8±52.0 °C(Predicted)
Density: 1.482 · 1.482±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 9.68 · 9.68±0.10(Predicted)
color: White to Almost white
BRN: 2695323 · 2695323
InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)
InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N
SMILES: C1(S(N)(=O)=O)=CC=C(C(F)(F)F)C=C1
CAS DataBase Reference: 830 · 830-43-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-37-26
WGK Germany: 3 · 3
RTECS: 3200000 · DB3200000
HazardClass: IRRITANT
HS Code: 29350090 · 29350090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.