bis(3-fluorophenyl)methanone

• ChemBase ID: 9868
• Molecular Formular: C13H8F2O
• Molecular Mass: 218.1988264
• Monoisotopic Mass: 218.05432132
• SMILES: O=C(c1cc(ccc1)F)c1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C13H8F2O/c14-11-5-1-3-9(7-11)13(16)10-4-2-6-12(15)8-10/h1-8H
• InChIKey: UBJLBNGSWJBOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-fluorophenyl)methanone
• IUPAC Traditional name: bis(3-fluorophenyl)methanone
• Synonyms: 3,3'-Difluorobenzophenone; Bis(3-fluorophenyl)methanone; 3,3'-Difluorobenzophenone 99%; 3,3′-Difluorobenzophenone; 3,3'-Difluorobenzophenone; 3,3'-二氟二苯甲酮; 3,3'-二氟苯甲酮

Database IDs

• CAS Number: 345-70-0
• MDL Number: MFCD00000337
• Beilstein Number: 1959286
• PubChem SID: 24859646; 160973175
• PubChem CID: 579502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7180028
• LogD (pH = 7.4): 3.7180028
• Log P: 3.7180028
• Molar Refractivity: 57.0663 cm^3
• Polarizability: 21.310133 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C; 58-60°C; 59-61 °C(lit.); 59-61°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: (FC6H4)2CO

DETAILS

Sigma Aldrich - 327174

Packaging
1, 5 g in glass bottle