1-(4-amino-2-methylphenyl)ethan-1-one

• ChemBase ID: 243996
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(c(cc(cc1)N)C)C(=O)C
• Canonical SMILES: Nc1ccc(c(c1)C)C(=O)C
• InChI: InChI=1S/C9H11NO/c1-6-5-8(10)3-4-9(6)7(2)11/h3-5H,10H2,1-2H3
• InChIKey: RUHKTMSHDAAPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-2-methylphenyl)ethanone
• Synonyms: 1-(4-amino-2-methylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11044833
• PubChem SID: 164299906
• PubChem CID: 14202260

CALCULATED PROPERTIES

• Acid pKa: 16.698532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2129296
• LogD (pH = 7.4): 1.2153578
• Log P: 1.2153888
• Molar Refractivity: 46.2024 cm^3
• Polarizability: 16.967842 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%