1-(4-aminophenyl)butan-1-one

• ChemBase ID: 9905
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1cc(ccc1C(=O)CCC)N
• Canonical SMILES: CCCC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3
• InChIKey: CYCSOZSEBPZGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)butan-1-one
• IUPAC Traditional name: 1-butanone, 1-(4-aminophenyl)-
• Synonyms: 4'-Aminobutyrophenone; 4'-Aminobutyrophenone 98%

Database IDs

• CAS Number: 1688-71-7
• MDL Number: MFCD00017114
• PubChem SID: 160973212
• PubChem CID: 15527

CALCULATED PROPERTIES

• Acid pKa: 17.832745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8455245
• LogD (pH = 7.4): 1.8470523
• Log P: 1.8470719
• Molar Refractivity: 50.3891 cm^3
• Polarizability: 18.88961 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%