1-chloro-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 94161
• Molecular Formular: C8H3ClF6
• Molecular Mass: 248.5528392
• Monoisotopic Mass: 247.9827471
• SMILES: Clc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Clc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3ClF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
• InChIKey: OXMBWPJFVUPOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)chlorobenzene 97%

Database IDs

• CAS Number: 328-72-3
• MDL Number: MFCD01861848
• PubChem SID: 162080816
• PubChem CID: 2769405

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3329873
• LogD (pH = 7.4): 4.3329873
• Log P: 4.3329873
• Molar Refractivity: 42.8102 cm^3
• Polarizability: 15.21111 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant