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

• ChemBase ID: 51423
• Molecular Formular: C7H4ClF3
• Molecular Mass: 180.5548696
• Monoisotopic Mass: 179.99536247
• SMILES: c1(c(cc(cc1)C(F)F)F)Cl
• Canonical SMILES: FC(c1ccc(c(c1)F)Cl)F
• InChI: InChI=1S/C7H4ClF3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,7H
• InChIKey: SOMCNJINLBUZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14698548
• PubChem SID: 162056186
• PubChem CID: 46311683

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: 13.471371 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%