(3,4-difluorophenyl)(phenyl)methanone

• ChemBase ID: 9082
• Molecular Formular: C13H8F2O
• Molecular Mass: 218.1988264
• Monoisotopic Mass: 218.05432132
• SMILES: c1ccccc1C(=O)c1ccc(F)c(c1)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)c1ccccc1
• InChI: InChI=1S/C13H8F2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: ZJTYHSBOZAQQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)(phenyl)methanone
• IUPAC Traditional name: (3,4-difluorophenyl)(phenyl)methanone
• Synonyms: 3,4-Difluorobenzophenone 98%; 3,4-Difluorobenzophenone; 3,4-Difluorobenzophenone; 3,4'-二氟二苯甲酮; 3,4-二氟苯甲酮

Database IDs

• CAS Number: 85118-07-6
• EC Number: 285-659-4
• MDL Number: MFCD00009892
• Beilstein Number: 7808356
• PubChem SID: 160972389; 24857436
• PubChem CID: 569908

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: 21.3071 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55 °C(lit.); 53-55°C; 55-57°C; 57°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

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%
• Linear Formula: F2C6H3COC6H5