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

• ChemBase ID: 69967
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C(=O)(CC)c1cc(ccc1)OC
• Canonical SMILES: CCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C10H12O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3
• InChIKey: LPDJHUUWTGXTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)propan-1-one
• Synonyms: 1-(3-methoxyphenyl)propan-1-one; 3'-Methoxypropiophenone

Database IDs

• CAS Number: 37951-49-8
• MDL Number: MFCD08458823
• PubChem SID: 162035692
• PubChem CID: 584765

CALCULATED PROPERTIES

• Acid pKa: 16.541819
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.073758
• LogD (pH = 7.4): 2.073758
• Log P: 2.073758
• Molar Refractivity: 47.5509 cm^3
• Polarizability: 18.419628 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%