(3-fluorophenyl)(phenyl)methanone

• ChemBase ID: 100850
• Molecular Formular: C13H9FO
• Molecular Mass: 200.2083632
• Monoisotopic Mass: 200.06374313
• SMILES: O=C(c1ccccc1)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9FO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H
• InChIKey: NCIYZALOQBXNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluorophenyl)(phenyl)methanone
• IUPAC Traditional name: (3-fluorophenyl)(phenyl)methanone
• Synonyms: (3-Fluorophenyl)(phenyl)methanone; 3-Fluorobenzophenone; 3-Fluorobenzophenone; 3-氟苯甲酮

Database IDs

• CAS Number: 345-69-7
• MDL Number: MFCD00083553
• PubChem SID: 162086786
• PubChem CID: 2779349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5753007
• LogD (pH = 7.4): 3.5753007
• Log P: 3.5753007
• Molar Refractivity: 56.8499 cm^3
• Polarizability: 21.623049 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 48-52°C

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: 98%