3-(difluoromethyl)benzaldehyde

• ChemBase ID: 71452
• Molecular Formular: C8H6F2O
• Molecular Mass: 156.1294464
• Monoisotopic Mass: 156.03867125
• SMILES: C(=O)c1cc(ccc1)C(F)F
• Canonical SMILES: O=Cc1cccc(c1)C(F)F
• InChI: InChI=1S/C8H6F2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-5,8H
• InChIKey: VWWBACHLEZWOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)benzaldehyde
• IUPAC Traditional name: 3-(difluoromethyl)benzaldehyde
• Synonyms: 3-(Difluoromethyl)benzaldehyde; alpha,alpha-Difluoro-3-formyltoluene; 3-Formylbenzal fluoride; 3-(Difluoromethyl)benzaldehyde 98+%

Database IDs

• CAS Number: 945004-44-4
• MDL Number: MFCD18791599
• PubChem SID: 162037042
• PubChem CID: 56776447

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: 13.560223 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT

Product Information

• Purity: 95%

DETAILS

Apollo Scientific Ltd - PC49198

Packaged in Nalgene bottles