4-chloro-2-(difluoromethyl)-1-fluorobenzene

• ChemBase ID: 66180
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: c1(c(ccc(c1)Cl)F)C(F)F
• Canonical SMILES: Clc1ccc(c(c1)C(F)F)F
• InChI: InChI=1S/C7H4ClF3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,7H
• InChIKey: CUIWMSBGEDMQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(difluoromethyl)-1-fluorobenzene
• IUPAC Traditional name: 4-chloro-2-(difluoromethyl)-1-fluorobenzene
• Synonyms: 5-Chloro-2-fluoro-1-(difluoromethyl)benzene

Database IDs

• CAS Number: 63878-72-8
• MDL Number: MFCD07779540
• PubChem SID: 162031919
• PubChem CID: 46311684

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1090803
• LogD (pH = 7.4): 3.1090803
• Log P: 3.1090803
• Molar Refractivity: 36.1632 cm^3
• Polarizability: 13.445291 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