(4-fluorophenyl)[4-(2-phenylethynyl)phenyl]methanone

• ChemBase ID: 149435
• Molecular Formular: C21H13FO
• Molecular Mass: 300.3257232
• Monoisotopic Mass: 300.09504326
• SMILES: c1ccc(cc1)C#Cc1ccc(cc1)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C21H13FO/c22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H
• InChIKey: SKWWXACONTVUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluorophenyl)[4-(2-phenylethynyl)phenyl]methanone
• IUPAC Traditional name: (4-fluorophenyl)[4-(2-phenylethynyl)phenyl]methanone
• Synonyms: 4-Fluoro-4′-(phenylethynyl)benzophenone; 4-氟-4'-(苯基乙炔基)二苯甲酮

Database IDs

• CAS Number: 153354-46-2
• MDL Number: MFCD00274292
• PubChem SID: 24868893; 162243600
• PubChem CID: 4095657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.69637
• LogD (pH = 7.4): 5.69637
• Log P: 5.69637
• Molar Refractivity: 84.6865 cm^3
• Polarizability: 33.80029 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 151-153 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C≡CC6H4COC6H4F

DETAILS

Sigma Aldrich - 454168

Packaging
1, 5 g in glass bottle