2-(dichloromethyl)-4-fluoro-1-(trifluoromethyl)benzene

• ChemBase ID: 99051
• Molecular Formular: C8H4Cl2F4
• Molecular Mass: 247.0169728
• Monoisotopic Mass: 245.96261837
• SMILES: FC(c1c(cc(cc1)F)C(Cl)Cl)(F)F
• Canonical SMILES: Fc1ccc(c(c1)C(Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F4/c9-7(10)5-3-4(11)1-2-6(5)8(12,13)14/h1-3,7H
• InChIKey: OPIPZFYWPRCKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dichloromethyl)-4-fluoro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(dichloromethyl)-4-fluoro-1-(trifluoromethyl)benzene
• Synonyms: 2-(Dichloromethyl)-4-fluorobenzotrifluoride; 5-Fluoro-2-(trifluoromethyl)benzal chloride 97%

Database IDs

• PubChem SID: 162105226
• PubChem CID: 11230374

CALCULATED PROPERTIES

• Molar Refractivity: 47.1691 cm^3
• Polarizability: 17.117367 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2497387
• LogD (pH = 7.4): 4.2497387
• Log P: 4.2497387

PROPERTIES

Safety Information

• Storage Warning: Corrosive