1-(2-methoxyphenyl)propan-2-one

• ChemBase ID: 91094
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O(c1c(cccc1)CC(=O)C)C
• Canonical SMILES: COc1ccccc1CC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(11)7-9-5-3-4-6-10(9)12-2/h3-6H,7H2,1-2H3
• InChIKey: GMBFNZCPZFVKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)propan-2-one
• Synonyms: (2-Methoxyphenyl)acetone; 1-(2-methoxyphenyl)propan-2-one; 1-(2-Methoxyphenyl)-2-propanone; 2-Methoxybenzyl methyl ketone; 2-Methoxyphenylacetone; 2-甲氧基苯基乙酮

Database IDs

• CAS Number: 5211-62-1
• EC Number: 226-008-6
• MDL Number: MFCD00008770
• Beilstein Number: 2502308
• PubChem SID: 162077798
• PubChem CID: 78887

CALCULATED PROPERTIES

• Acid pKa: 15.205989
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7829484
• LogD (pH = 7.4): 1.7829484
• Log P: 1.7829484
• Molar Refractivity: 47.3799 cm^3
• Polarizability: 18.438414 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-131°C/11mm; 88-90°C
• Flash Point: >110°C(230°F)
• Density: 1.062
• Refractive Index: 1.5250

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98+%