1,3-dichloro-2-fluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 97921
• Molecular Formular: C7H2Cl2F4
• Molecular Mass: 232.9903928
• Monoisotopic Mass: 231.9469683
• SMILES: FC(c1c(c(c(cc1)Cl)F)Cl)(F)F
• Canonical SMILES: Clc1ccc(c(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F4/c8-4-2-1-3(7(11,12)13)5(9)6(4)10/h1-2H
• InChIKey: VBEOVOXDYKDHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dichloro-2-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-alpha,alpha,alpha,3-tetrafluorotoluene; 1,3-Dichloro-2-fluoro-4-(trifluoromethyl)benzene; 2,4-Dichloro-3-fluorobenzotrifluoride

Database IDs

• PubChem SID: 162105100
• PubChem CID: 54772266

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2018857
• LogD (pH = 7.4): 4.2018857
• Log P: 4.2018857
• Molar Refractivity: 41.8577 cm^3
• Polarizability: 15.497002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant