[2-(trifluoromethyl)phenyl]methanesulfonyl chloride

• ChemBase ID: 97982
• Molecular Formular: C8H6ClF3O2S
• Molecular Mass: 258.6452496
• Monoisotopic Mass: 257.97291277
• SMILES: S(=O)(=O)(Cc1c(cccc1)C(F)(F)F)Cl
• Canonical SMILES: ClS(=O)(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O2S/c9-15(13,14)5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
• InChIKey: RFFCAUGRAMHQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]methanesulfonyl chloride
• IUPAC Traditional name: [2-(trifluoromethyl)phenyl]methanesulfonyl chloride
• Synonyms: [2-(trifluoromethyl)phenyl]methanesulfonyl chloride; 2-Trifluoromethylbenzylsulfonyl chloride; 2-[(Chlorosulphonyl)methyl]benzotrifluoride; alpha-(Chlorosulphonyl)-2-(trifluoromethyl)toluene; [2-(Trifluoromethyl)phenyl]methanesulphonyl chloride

Database IDs

• CAS Number: 85952-32-5
• MDL Number: MFCD04972907
• PubChem SID: 162084458
• PubChem CID: 2761453

CALCULATED PROPERTIES

• Acid pKa: 17.95589
• 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: 19.660006 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C; 37-39°C
• Hydrophobicity(logP): 1.318

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%; 98%