3-(4-fluorophenyl)benzaldehyde

• ChemBase ID: 30953
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: c1(c2ccc(cc2)F)cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C13H9FO/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H
• InChIKey: IVYDCJYMOBKHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)benzaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)benzaldehyde
• Synonyms: 3-(4-Fluorophenyl)benzaldehyde; 4'-Fluorobiphenyl-3-carboxaldehyde; 4'-Fluoro-biphenyl-3-carbaldehyde; 4'-Fluoro-[1,1'-biphenyl]-3-carboxaldehyde; 4'-氟-3-联苯基甲醛

Database IDs

• CAS Number: 164334-74-1
• MDL Number: MFCD01631878
• PubChem SID: 160994260
• PubChem CID: 1393871

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: 22.829788 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%