3-fluoro-4-phenylbenzaldehyde

• ChemBase ID: 141937
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: c1ccc(cc1)c1ccc(cc1F)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C13H9FO/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-9H
• InChIKey: BBFKVFLWRKZSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-phenylbenzaldehyde
• IUPAC Traditional name: 3-fluoro-4-phenylbenzaldehyde
• Synonyms: 2-Fluorobiphenyl-4-carboxaldehyde; 2-氟联苯基-4-甲醛

Database IDs

• CAS Number: 57592-43-5
• MDL Number: MFCD05664220
• PubChem SID: 24879010; 162236169
• PubChem CID: 2759083

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: 22.837366 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-31 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H5C6H3(F)COH

DETAILS

Sigma Aldrich - 548057

Packaging
1, 5 g in glass bottle