2-(4-fluorophenyl)benzaldehyde

• ChemBase ID: 93922
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: O=Cc1c(cccc1)c1ccc(cc1)F
• Canonical SMILES: O=Cc1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C13H9FO/c14-12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-15/h1-9H
• InChIKey: QENDTDXVOJYDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)benzaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)benzaldehyde
• Synonyms: 2-(4-Fluorophenyl)benzaldehyde; 4'-Fluorobiphenyl-2-carboxaldehyde; 4'-Fluoro-[1,1'-biphenyl]-2-carboxaldehyde; 4'-氟-2-联苯基甲醛

Database IDs

• CAS Number: 192863-46-0
• MDL Number: MFCD01631854
• PubChem SID: 162080577
• PubChem CID: 1392475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4756753
• LogD (pH = 7.4): 3.4756753
• Log P: 3.4756753
• Molar Refractivity: 57.9946 cm^3
• Polarizability: 22.83363 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%