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

• ChemBase ID: 66168
• Molecular Formular: C7H2ClF5
• Molecular Mass: 216.535796
• Monoisotopic Mass: 215.97651884
• SMILES: C(c1c(cc(cc1F)Cl)F)(F)(F)F
• Canonical SMILES: FC(c1c(F)cc(cc1F)Cl)(F)F
• InChI: InChI=1S/C7H2ClF5/c8-3-1-4(9)6(5(10)2-3)7(11,12)13/h1-2H
• InChIKey: SGJLWILHBZITFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-difluoro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 5-chloro-1,3-difluoro-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-2,6-difluorobenzotrifluoride

Database IDs

• MDL Number: MFCD16140186
• PubChem SID: 162031907
• PubChem CID: 23450922

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: 13.412531 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%