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830-43-3

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Basic Information
CAS No.: 830-43-3
Name: 4-(Trifluoromethyl)benzenesulfonamide
Article Data: 20
Molecular Structure:
Molecular Structure of 830-43-3 (4-(Trifluoromethyl)benzenesulfonamide)
Formula: C7H6F3NO2S
Molecular Weight: 225.191
Synonyms: p-Toluenesulfonamide,a,a,a-trifluoro- (6CI,7CI,8CI);p-Trifluoromethylbenzenesulfonamide;a,a,a-Trifluoro-p-toluenesulfonamide;
EINECS: 212-596-1
Density: 1.482 g/cm3
Melting Point: 175-180 °C(lit.)
Boiling Point: 304.8 °C at 760 mmHg
Flash Point: 138.1 °C
Appearance: Colorless to yellow liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25
PSA: 68.54000
LogP: 3.13390
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Chemistry


IUPAC Name: 4-(Trifluoromethyl)benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)N
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
Molecular Weight: 225.18825 [g/mol]
Molecular Formula: C7H6F3NO2S
XLogP3: 1.3
H-Bond Donor: 1
H-Bond Acceptor: 6 
EINECS: 212-596-1
Product Categories: API intermediates; Organic Building Blocks; Sulfonamides/Sulfinamides; Sulfur Compounds 
Index of Refraction: 1.493
Molar Refractivity: 44.18 cm3
Molar Volume: 151.8 cm3
Surface Tension: 37.1 dyne/cm
Density: 1.482 g/cm3
Flash Point: 138.1 °C
Enthalpy of Vaporization: 54.52 kJ/mol
Boiling Point: 304.8 °C at 760 mmHg
Vapour Pressure: 0.000854 mmHg at 25°C
Appearance: light brown powder
Melting Point:  175-180 °C(lit.)
Classification Code of Benzenesulfonamide,4-(trifluoromethyl)- (CAS NO.830-43-3): Drug / Therapeutic Agent

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 533mg/kg (533mg/kg)   Journal of Medicinal Chemistry. Vol. 8, Pg. 548, 1965.

Safety Profile

Hazard Codes: IrritantXi
Safety Statements: 22-24/25 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
RTECS: DB3200000
Hazard Note: Irritant
HazardClass: IRRITANT

Specification

  Benzenesulfonamide,4-(trifluoromethyl)- (CAS NO.830-43-3), its Synonyms are p-(Trifluoromethyl)benzenesulfonamide ; alpha,alpha,alpha-Trifluoro-p-toluenesulphonamide .