1,5-dichloro-2-fluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 97925
• Molecular Formular: C7H2Cl2F4
• Molecular Mass: 232.9903928
• Monoisotopic Mass: 231.9469683
• SMILES: FC(c1c(cc(c(c1)F)Cl)Cl)(F)F
• Canonical SMILES: Clc1cc(Cl)c(cc1C(F)(F)F)F
• InChI: InChI=1S/C7H2Cl2F4/c8-4-2-5(9)6(10)1-3(4)7(11,12)13/h1-2H
• InChIKey: DMBPTCKJFRNICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-fluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,5-dichloro-2-fluoro-4-(trifluoromethyl)benzene
• Synonyms: 2,4-Dichloro-alpha,alpha,alpha,5-tetrafluorotoluene; 1,5-Dichloro-2-fluoro-4-(trifluoromethyl)benzene; 2,4-Dichloro-5-fluorobenzotrifluoride 95%

Database IDs

• CAS Number: 112290-01-4
• PubChem SID: 162084412
• PubChem CID: 13938035

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: 15.472938 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