2-chloro-1,4-difluoro-3-(trifluoromethyl)benzene

• ChemBase ID: 32040
• Molecular Formular: C7H2ClF5
• Molecular Mass: 216.535796
• Monoisotopic Mass: 215.97651884
• SMILES: C(c1c(c(ccc1F)F)Cl)(F)(F)F
• Canonical SMILES: Fc1ccc(c(c1Cl)C(F)(F)F)F
• InChI: InChI=1S/C7H2ClF5/c8-6-4(10)2-1-3(9)5(6)7(11,12)13/h1-2H
• InChIKey: XXZWVTAXADIDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-difluoro-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1,4-difluoro-3-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-3,6-difluorobenzotrifluoride

Database IDs

• MDL Number: MFCD11226658
• PubChem SID: 160995347
• PubChem CID: 45790593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.740543
• LogD (pH = 7.4): 3.740543
• Log P: 3.740543
• Molar Refractivity: 37.2693 cm^3
• Polarizability: 13.442971 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%