5-chloro-2-(difluoromethyl)-1,3-difluorobenzene

• ChemBase ID: 51401
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: c1(c(c(cc(c1)Cl)F)C(F)F)F
• Canonical SMILES: FC(c1c(F)cc(cc1F)Cl)F
• InChI: InChI=1S/C7H3ClF4/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,7H
• InChIKey: RPOHUQPYFMUUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(difluoromethyl)-1,3-difluorobenzene
• IUPAC Traditional name: 5-chloro-2-(difluoromethyl)-1,3-difluorobenzene
• Synonyms: 5-Chloro-2-(difluoromethyl)-1,3-difluorobenzene

Database IDs

• MDL Number: MFCD14525495
• PubChem SID: 162056164
• PubChem CID: 45790952

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2517824
• LogD (pH = 7.4): 3.2517824
• Log P: 3.2517824
• Molar Refractivity: 36.3796 cm^3
• Polarizability: 13.394755 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%