2-methoxy-1-phenylethan-1-one

• ChemBase ID: 145864
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: COCC(=O)c1ccccc1
• Canonical SMILES: COCC(=O)c1ccccc1
• InChI: InChI=1S/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: YRNDGUSDBCARGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-phenylethan-1-one
• IUPAC Traditional name: 2-methoxyacetophenone
• Synonyms: 2-Methoxyacetophenone; 2-甲氧基苯乙酮

Database IDs

• CAS Number: 4079-52-1
• EC Number: 223-802-4
• MDL Number: MFCD00008499
• PubChem SID: 162240065; 24897342
• PubChem CID: 77698

CALCULATED PROPERTIES

• Acid pKa: 17.441748
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3567718
• LogD (pH = 7.4): 1.3567718
• Log P: 1.3567718
• Molar Refractivity: 42.9142 cm^3
• Polarizability: 16.592207 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7-8 °C(lit.)
• Boiling Point: 122-123 °C/18 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.09 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5365(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6H5COCH2OCH3

DETAILS

Sigma Aldrich - M9602

Packaging
5, 25 g in glass bottle