(2,4-difluorophenyl)(phenyl)methanone

• ChemBase ID: 9085
• Molecular Formular: C13H8F2O
• Molecular Mass: 218.1988264
• Monoisotopic Mass: 218.05432132
• SMILES: c1ccccc1C(=O)c1ccc(F)cc1F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)c1ccccc1
• InChI: InChI=1S/C13H8F2O/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: FRHMSTHFVFIPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-difluorophenyl)(phenyl)methanone
• IUPAC Traditional name: (2,4-difluorophenyl)(phenyl)methanone
• Synonyms: 2,4-Difluorobenzophenone; 2,4-Difluorobenzophenone 97%; 2,4-Difluorobenzophenone; 2,4-二氟二苯甲酮; 2,4-二氟苯甲酮

Database IDs

• CAS Number: 85068-35-5
• EC Number: 285-297-7
• MDL Number: MFCD00000331
• Beilstein Number: 6596192
• PubChem SID: 160972392; 24856008
• PubChem CID: 570834

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: 21.31025 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120°C/2mm; 119-120°C/2mm; 120°C/2mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.261; 1.261 g/mL at 25 °C(lit.)
• Refractive Index: 1.568; 1.5680; 1.5690; n20/D 1.568(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97+%; 98%
• Linear Formula: F2C6H3COC6H5

REFERENCES

• Regioselective nucleophilic displacement of the 2-fluoro substituent with benzyl mercaptide has been utilized in a synthesis of 3-phenyl-1,2-benzisothiazole: Tetrahedron Lett., 34, 6525 (1993). For reaction scheme, compare 2',4'-Difluoroacetophenone, A13420.