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

• ChemBase ID: 84935
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: NCC(=O)c1ccc(cc1)C
• Canonical SMILES: NCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H11NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6,10H2,1H3
• InChIKey: FUFAHIJREMQVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(4-methylphenyl)ethanone
• Synonyms: 2-Amino-4'-methylacetophenone; 4-Methylphenacylamine; 2-Amino-1-(p-tolyl)ethanone

Database IDs

• CAS Number: 69872-37-3
• MDL Number: MFCD03536066
• PubChem SID: 162072051
• PubChem CID: 409944

CALCULATED PROPERTIES

• Acid pKa: 18.413612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6855867
• LogD (pH = 7.4): 0.8551713
• Log P: 1.1201849
• Molar Refractivity: 44.8617 cm^3
• Polarizability: 17.360332 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%