1-chloro-2-(dichloromethyl)-3,4-difluoro-5-(trifluoromethyl)benzene

• ChemBase ID: 97223
• Molecular Formular: C8H2Cl3F5
• Molecular Mass: 299.452496
• Monoisotopic Mass: 297.9142242
• SMILES: Fc1c(cc(c(c1F)C(Cl)Cl)Cl)C(F)(F)F
• Canonical SMILES: ClC(c1c(Cl)cc(c(c1F)F)C(F)(F)F)Cl
• InChI: InChI=1S/C8H2Cl3F5/c9-3-1-2(8(14,15)16)5(12)6(13)4(3)7(10)11/h1,7H
• InChIKey: KIBLRIPGOQGAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(dichloromethyl)-3,4-difluoro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-(dichloromethyl)-3,4-difluoro-5-(trifluoromethyl)benzene
• Synonyms: 6-Chloro-2,3-difluoro-4-(trifluoromethyl)benzal chloride 98%

Database IDs

• MDL Number: MFCD03701037
• PubChem SID: 162083834
• PubChem CID: 44717490

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.996485
• LogD (pH = 7.4): 4.996485
• Log P: 4.996485
• Molar Refractivity: 52.1903 cm^3
• Polarizability: 19.111345 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant