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

• ChemBase ID: 21407
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: c1(c(cc(cc1)C(F)(F)F)Cl)S(=O)(=O)N
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO2S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H2,12,13,14)
• InChIKey: ZKBZHFCXIXOBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 146533-47-3
• MDL Number: MFCD00179384
• PubChem SID: 160984714
• PubChem CID: 2773925

CALCULATED PROPERTIES

• Acid pKa: 9.082989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0610693
• LogD (pH = 7.4): 2.053277
• Log P: 2.0611699
• Molar Refractivity: 48.9944 cm^3
• Polarizability: 19.043373 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-171°C; 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%