4-[3-(trifluoromethyl)phenyl]benzene-1-sulfonyl chloride

• ChemBase ID: 118897
• Molecular Formular: C13H8ClF3O2S
• Molecular Mass: 320.7146296
• Monoisotopic Mass: 319.98856284
• SMILES: S(=O)(=O)(c1ccc(c2cc(C(F)(F)F)ccc2)cc1)Cl
• Canonical SMILES: FC(c1cccc(c1)c1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C13H8ClF3O2S/c14-20(18,19)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15,16)17/h1-8H
• InChIKey: WJSSWLPZDVPLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]benzenesulfonyl chloride
• Synonyms: 3'-(trifluoromethyl)biphenyl-4-sulfonyl chloride; 3'-(Trifluoromethyl)biphenyl-4-sulfonyl chloride

Database IDs

• CAS Number: 885267-96-9
• MDL Number: MFCD06409268
• PubChem SID: 162098535
• PubChem CID: 16244690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4446225
• LogD (pH = 7.4): 4.4446225
• Log P: 4.4446225
• Molar Refractivity: 71.3621 cm^3
• Polarizability: 28.374235 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-92°C
• Partition Coefficient: 4.98776

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 96%