1-phenoxypropan-2-one

• ChemBase ID: 110833
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: CC(=O)COc1ccccc1
• Canonical SMILES: CC(=O)COc1ccccc1
• InChI: InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QWAVNXZAQASOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenoxypropan-2-one
• IUPAC Traditional name: 2-propanone, 1-phenoxy-
• Synonyms: Phenoxyacetone; Phenoxy-2-propanone; 1-Phenoxypropan-2-one; PHENOXYACETONE; 苯氧基丙酮; 苯氧基-2-丙酮

Database IDs

• CAS Number: 621-87-4
• EC Number: 210-712-5
• MDL Number: MFCD00008767
• PubChem SID: 24849191; 162096480
• PubChem CID: 69313

CALCULATED PROPERTIES

• Acid pKa: 18.274904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6231834
• LogD (pH = 7.4): 1.6231834
• Log P: 1.6231834
• Molar Refractivity: 42.1569 cm^3
• Polarizability: 16.599012 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)

Safety Information

• RTECS: UC3387525
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5OCH2COCH3

DETAILS

MP Biomedicals - 05216517

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152021

Packaging
5 g in glass bottle