2-(difluoromethyl)benzaldehyde

• ChemBase ID: 59455
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: C(=O)c1c(cccc1)C(F)F
• Canonical SMILES: O=Cc1ccccc1C(F)F
• InChI: InChI=1S/C8H6F2O/c9-8(10)7-4-2-1-3-6(7)5-11/h1-5,8H
• InChIKey: LRGWXJJJRNOVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethyl)benzaldehyde
• IUPAC Traditional name: 2-(difluoromethyl)benzaldehyde
• Synonyms: 2-(Difluoromethyl)benzaldehyde

Database IDs

• MDL Number: MFCD16875639
• PubChem SID: 162064218
• PubChem CID: 54772394

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0748363
• LogD (pH = 7.4): 2.0748363
• Log P: 2.0748363
• Molar Refractivity: 37.726 cm^3
• Polarizability: 13.560954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%