2-chloro-2,2-difluoro-1-phenylethan-1-one

• ChemBase ID: 94406
• Molecular Formular: C8H5ClF2O
• Molecular Mass: 190.5745064
• Monoisotopic Mass: 189.9996989
• SMILES: O=C(c1ccccc1)C(F)(F)Cl
• Canonical SMILES: O=C(C(Cl)(F)F)c1ccccc1
• InChI: InChI=1S/C8H5ClF2O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
• InChIKey: MNOONJNILVDLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoro-1-phenylethan-1-one
• IUPAC Traditional name: 2-chloro-2,2-difluoro-1-phenylethanone
• Synonyms: CHLORODIFLUOROACETOPHENONE; 2,2,2-Chlorodifluoroacetophenone; alpha,alpha-Difluorophenacyl chloride; alpha-Chloro-alpha,alpha-difluoroacetophenone; 2-Chloro-2,2-difluoroacetophenone; 2-Chloro-2,2-difluoro-1-phenylethan-1-one; 2-Chloro-2,2-difluoroacetophenone 97%; 2-氯-2,2-二氟苯乙酮

Database IDs

• CAS Number: 384-67-8; 345-29-9
• EC Number: 000-000-0
• MDL Number: MFCD00042123
• Beilstein Number: 2251448
• PubChem SID: 162081060
• PubChem CID: 238296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8699086
• LogD (pH = 7.4): 2.8699086
• Log P: 2.8699086
• Molar Refractivity: 42.3058 cm^3
• Polarizability: 15.528091 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/37mm; 95-97°C/37mm
• Flash Point: 72°C; 72°C(161°F)
• Density: 1.293
• Refractive Index: 1.495; 1.4970

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05202127

MP Biomedicals Rare Chemical collection