1,4-difluoro-2-(trichloromethyl)benzene

• ChemBase ID: 249729
• Molecular Formular: C7H3Cl3F2
• Molecular Mass: 231.4545264
• Monoisotopic Mass: 229.92683958
• SMILES: c1(C(Cl)(Cl)Cl)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(Cl)(Cl)Cl)F
• InChI: InChI=1S/C7H3Cl3F2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H
• InChIKey: DQJUBNZQEHUYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-(trichloromethyl)benzene
• IUPAC Traditional name: 1,4-difluoro-2-(trichloromethyl)benzene
• Synonyms: 1,4-difluoro-2-(trichloromethyl)benzene

Database IDs

• MDL Number: MFCD07322795
• PubChem SID: 164305639
• PubChem CID: 4962632

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.756558
• LogD (pH = 7.4): 3.756558
• Log P: 3.756558
• Molar Refractivity: 46.9689 cm^3
• Polarizability: 17.406406 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.406

Product Information

• Purity: 95%