[3-(trifluoromethyl)phenyl]methanesulfonyl chloride

• ChemBase ID: 97983
• Molecular Formular: C8H6ClF3O2S
• Molecular Mass: 258.6452496
• Monoisotopic Mass: 257.97291277
• SMILES: S(=O)(=O)(Cc1cc(ccc1)C(F)(F)F)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• InChIKey: WIGCBGFBBRJTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl]methanesulfonyl chloride
• Synonyms: 3-(Trifluoromethyl)benzylsulfonyl chloride; 3-Trifluoromethyl-alpha-toluenesulfonyl chloride; (3-(Trifluoromethyl)phenyl)methanesulfonyl chloride; [3-(trifluoromethyl)phenyl]methanesulfonyl chloride; [3-(Trifluoromethyl)phenyl]methylsulphonyl chloride; 3-[(Chlorosulphonyl)methyl]benzotrifluoride; 3-(Trifluoromethyl)benzylsulphonyl chloride; 3-TRIFLUOROMETHYLBENZYLSULFONYL CHLORIDE

Database IDs

• CAS Number: 127162-96-3
• MDL Number: MFCD01631932; MFCD01631926
• PubChem SID: 162084459
• PubChem CID: 2794646

CALCULATED PROPERTIES

• Acid pKa: 18.564142
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5595336
• LogD (pH = 7.4): 2.5595336
• Log P: 2.5595336
• Molar Refractivity: 50.8133 cm^3
• Polarizability: 19.659998 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C; 59-61°C
• Partition Coefficient: 3.16176
• Hydrophobicity(logP): 1.318

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• 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-P501

Product Information

• Purity: 90%; 95%; 95+%; 97%; 98%