2-chloro-3-(difluoromethyl)-1,4-difluorobenzene

• ChemBase ID: 51419
• Molecular Formular: C7H3ClF4
• Molecular Mass: 198.5453328
• Monoisotopic Mass: 197.98594066
• SMILES: c1(c(c(c(cc1)F)C(F)F)Cl)F
• Canonical SMILES: Fc1ccc(c(c1Cl)C(F)F)F
• InChI: InChI=1S/C7H3ClF4/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2,7H
• InChIKey: BHGGNWFRHSEYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(difluoromethyl)-1,4-difluorobenzene
• IUPAC Traditional name: 2-chloro-3-(difluoromethyl)-1,4-difluorobenzene
• Synonyms: 2-Chloro-3-(difluoromethyl)-1,4-difluorobenzene

Database IDs

• MDL Number: MFCD16140205
• PubChem SID: 162056182
• PubChem CID: 53409111

CALCULATED PROPERTIES

• Polarizability: 13.422639 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%