1-(3-methoxyphenyl)propan-2-one

• ChemBase ID: 52142
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(=O)Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7H,6H2,1-2H3
• InChIKey: RMMRRRLPDBJBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 3-methoxyphenyl methyl ketone
• Synonyms: 3-Methoxyphenylacetone; 3-Methoxyphenylacetone; 3-Methoxyphenylpropan-2-one; 1-(3-Methoxyphenyl)-2-propanone; 3-甲氧基苯基丙酮

Database IDs

• CAS Number: 3027-13-2
• EC Number: 221-191-9
• MDL Number: MFCD00008771
• Beilstein Number: 2044357
• PubChem SID: 162056905; 24857363
• PubChem CID: 76410

CALCULATED PROPERTIES

• Acid pKa: 15.558456
• 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: 18.438248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 258-260 °C(lit.); 258-260°C; 258-260°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.06; 1.078; 1.911 g/mL at 25 °C(lit.)
• Refractive Index: 1.5252; n20/D 1.5252(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3OC6H4CH2COCH3

DETAILS

Sigma Aldrich - 288810

Packaging
1 g in glass bottle