2-bromo-4-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 21408
• Molecular Formular: C7H5BrF3NO2S
• Molecular Mass: 304.0843096
• Monoisotopic Mass: 302.91764607
• SMILES: c1(c(cc(cc1)C(F)(F)F)Br)S(=O)(=O)N
• Canonical SMILES: Brc1cc(ccc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
• InChIKey: IJUIBMWZUXWVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-Bromo-4-(trifluoromethyl)benzenesulfonamide; 2-Bromo-4-(trifluoromethyl)benzenesulfonamide; 2-Bromo-4-(trifluoromethyl)benzenesulphonamide; 2-溴-4-(三氟甲基)苯磺酰胺

Database IDs

• CAS Number: 351003-63-9
• MDL Number: MFCD03094287
• PubChem SID: 24879637; 160984715
• PubChem CID: 2778398

CALCULATED PROPERTIES

• Acid pKa: 9.14109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2257898
• LogD (pH = 7.4): 2.2189634
• Log P: 2.2258778
• Molar Refractivity: 51.8124 cm^3
• Polarizability: 20.20106 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); 160-164°C; 160-164°C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3BrCF3SO2NH2

DETAILS

Sigma Aldrich - 559717

Packaging
1 g in glass bottle