2-amino-1-phenylethan-1-one

• ChemBase ID: 68873
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)(CN)c1ccccc1
• Canonical SMILES: NCC(=O)c1ccccc1
• InChI: InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
• InChIKey: HEQOJEGTZCTHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-phenylethan-1-one
• IUPAC Traditional name: phenacylamine
• Synonyms: 2-Amino-1-phenylethan-1-one; alpha-Aminoacetophenone; Phenacylamine; 2-amino-1-phenylethanone hydrochloride

Database IDs

• CAS Number: 613-89-8
• MDL Number: MFCD00012873; MFCD00064391
• PubChem SID: 162034603
• PubChem CID: 11952

CALCULATED PROPERTIES

• Acid pKa: 18.271791
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1787037
• LogD (pH = 7.4): 0.35160106
• Log P: 0.6067635
• Molar Refractivity: 39.8205 cm^3
• Polarizability: 15.594259 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99@1mm°C
• Flash Point: 112°C
• Density: 1.118
• Partition Coefficient: 0.717

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl