2-bromo-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 98360
• Molecular Formular: C7H5BrF3NO2S
• Molecular Mass: 304.0843096
• Monoisotopic Mass: 302.91764607
• SMILES: Brc1c(cc(cc1)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: Brc1ccc(cc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO2S/c8-5-2-1-4(7(9,10)11)3-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
• InChIKey: QEYFUGSQLUIFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-Bromo-5-(trifluoromethyl)benzenesulphonamide; 2-Bromo-5-(trifluoromethyl)benzenesulfonamide; 2-溴-5-(三氟甲基)苯磺酰胺

Database IDs

• CAS Number: 351003-61-7
• MDL Number: MFCD03839170
• PubChem SID: 162084798; 24879635
• PubChem CID: 2778395

CALCULATED PROPERTIES

• Acid pKa: 9.017575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.225761
• LogD (pH = 7.4): 2.216719
• Log P: 2.2258778
• Molar Refractivity: 51.8124 cm^3
• Polarizability: 20.201159 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C(lit.); 185-189°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: BrC6H3(CF3)SO2NH2

DETAILS

Sigma Aldrich - 559695

Packaging
1 g in glass bottle