4-chloro-2-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 97293
• Molecular Formular: C7H3Cl2F3O2S
• Molecular Mass: 279.0637296
• Monoisotopic Mass: 277.91829036
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2F3O2S/c8-4-1-2-6(15(9,13)14)5(3-4)7(10,11)12/h1-3H
• InChIKey: DQKPVVIVMURTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-chloro-2-(trifluoromethyl)benzenesulfonyl chloride; 4-Chloro-2-(trifluoromethyl)benzenesulphonyl chloride

Database IDs

• CAS Number: 54090-42-5
• MDL Number: MFCD04638751
• PubChem SID: 162083904
• PubChem CID: 3715205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.401442
• LogD (pH = 7.4): 3.401442
• Log P: 3.401442
• Molar Refractivity: 51.0307 cm^3
• Polarizability: 19.870594 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.233

Safety Information

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

Product Information

• Purity: 95%