(pentafluorophenyl)(phenyl)methanone

• ChemBase ID: 6777
• Molecular Formular: C13H5F5O
• Molecular Mass: 272.170216
• Monoisotopic Mass: 272.02605588
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1c(F)c(F)c(c(c1F)F)F)c1ccccc1
• InChI: InChI=1S/C13H5F5O/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)6-4-2-1-3-5-6/h1-5H
• InChIKey: HCCPWBWOSASKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)(phenyl)methanone
• IUPAC Traditional name: (pentafluorophenyl)(phenyl)methanone
• Synonyms: 2,3,4,5,6-Pentafluorobenzophenone; 2,3,4,5,6-Pentafluorobenzophenone; (Pentafluorophenyl)(phenyl)methanone; (Pentafluorobenzoyl)benzene; 2,3,4,5,6-Pentafluorobenzophenone 99%; Pentafluorophenyl phenyl ketone; 2,3,4,5,6-五氟苯并苯酮; 2,3,4,5,6-五氟苯甲酮

Database IDs

• CAS Number: 1536-23-8
• EC Number: 216-258-4
• MDL Number: MFCD00000294
• Beilstein Number: 2059098
• PubChem SID: 160970084; 24851789
• PubChem CID: 73755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1461086
• LogD (pH = 7.4): 4.1461086
• Log P: 4.1461086
• Molar Refractivity: 57.7155 cm^3
• Polarizability: 20.765358 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39 °C(lit.); 36-39°C; 36-39°C
• Boiling Point: 93 °C/0.2 mmHg(lit.); 93°C/0.2mm; 93°C/0.2mm
• Flash Point: >110°C; >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%; 99%
• Linear Formula: C6F5COC6H5