(2,5-difluorophenyl)(phenyl)methanone

• ChemBase ID: 9086
• Molecular Formular: C13H8F2O
• Molecular Mass: 218.1988264
• Monoisotopic Mass: 218.05432132
• SMILES: c1ccccc1C(=O)c1cc(ccc1F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)c1ccccc1)F
• InChI: InChI=1S/C13H8F2O/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H
• InChIKey: HSCUAAMDKDZZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluorophenyl)(phenyl)methanone
• IUPAC Traditional name: (2,5-difluorophenyl)(phenyl)methanone
• Synonyms: 2,5-Difluorobenzophenone 97%; 2,5-Difluorobenzophenone; 2,5-Difluorobenzophenone; 2,5-二氟苯甲酮

Database IDs

• CAS Number: 85068-36-6
• EC Number: 285-298-2
• MDL Number: MFCD00009899
• Beilstein Number: 4417185
• PubChem SID: 160972393
• PubChem CID: 522826

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: 21.311316 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-123°C/0.35mm; 120-123°C/0.4mm; 99°C/0.5mm
• Flash Point: >110°C(230°F)
• Density: 1.260; 1.262; 1.29 g/ml
• Refractive Index: 1.5693

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 97+%; 98%

DETAILS

MP Biomedicals - 02157708

Yellow liquid
1 ml = approx 1.29 g