4,5-dichloro-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 180186
• Molecular Formular: C8H3Cl2F3O
• Molecular Mass: 243.0100296
• Monoisotopic Mass: 241.95130474
• SMILES: C(c1cc(c(cc1C=O)Cl)Cl)(F)(F)F
• Canonical SMILES: O=Cc1cc(Cl)c(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H3Cl2F3O/c9-6-1-4(3-14)5(2-7(6)10)8(11,12)13/h1-3H
• InChIKey: OGBBACWWGUNVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4,5-dichloro-2-(trifluoromethyl)benzaldehyde
• Synonyms: 4,5-Dichloro-2-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 134099-43-7
• PubChem SID: 164236096
• PubChem CID: 14793911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.771686
• LogD (pH = 7.4): 3.771686
• Log P: 3.771686
• Molar Refractivity: 48.2253 cm^3
• Polarizability: 17.50068 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true