2-chloro-4-fluoro-1-(trichloromethyl)benzene

• ChemBase ID: 94207
• Molecular Formular: C7H3Cl4F
• Molecular Mass: 247.9091232
• Monoisotopic Mass: 245.89728904
• SMILES: ClC(c1c(cc(cc1)F)Cl)(Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H3Cl4F/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H
• InChIKey: VAHJAZWBSMAVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-(trichloromethyl)benzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-(trichloromethyl)benzene
• Synonyms: 2-Chloro-4-fluorobenzotrichloride

Database IDs

• MDL Number: MFCD06658254
• PubChem SID: 162080862
• PubChem CID: 20158503

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2179008
• LogD (pH = 7.4): 4.2179008
• Log P: 4.2179008
• Molar Refractivity: 51.5573 cm^3
• Polarizability: 19.53006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true