2-(4-chloro-3-fluorophenyl)benzaldehyde

• ChemBase ID: 42833
• Molecular Formular: C13H8ClFO
• Molecular Mass: 234.6534232
• Monoisotopic Mass: 234.02477078
• SMILES: c1(c2c(C=O)cccc2)cc(c(cc1)Cl)F
• Canonical SMILES: O=Cc1ccccc1c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H8ClFO/c14-12-6-5-9(7-13(12)15)11-4-2-1-3-10(11)8-16/h1-8H
• InChIKey: KWNKSAXMTKXQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)benzaldehyde
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)benzaldehyde
• Synonyms: 4'-Chloro-3'-fluoro-2-formylbiphenyl; 2-(4-Chloro-3-fluorophenyl)benzaldehyde; 4'-Chloro-3'-fluoro-[1,1'-biphenyl]-2-carboxaldehyde; 4'-Chloro-3'-fluoro[1,1'-biphenyl]-2-carbaldehyde

Database IDs

• MDL Number: MFCD08443962
• PubChem SID: 162047596
• PubChem CID: 18357470

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.07972
• LogD (pH = 7.4): 4.07972
• Log P: 4.07972
• Molar Refractivity: 62.7994 cm^3
• Polarizability: 24.705961 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%