1-[4-(methylamino)phenyl]ethan-1-one

• ChemBase ID: 141376
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: CC(=O)c1ccc(cc1)NC
• Canonical SMILES: CNc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C9H11NO/c1-7(11)8-3-5-9(10-2)6-4-8/h3-6,10H,1-2H3
• InChIKey: GDBAYICEBDZUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(methylamino)phenyl]ethanone
• Synonyms: 4-N-Methylaminoacetophenone; 4-Acetyl-N-methylaniline; 4-N-甲基氨基苯乙酮; 4-乙酰基-N-甲苯胺

Database IDs

• CAS Number: 17687-47-7
• MDL Number: MFCD09261160
• PubChem SID: 162235610
• PubChem CID: 11607936

CALCULATED PROPERTIES

• Acid pKa: 16.584288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9993399
• LogD (pH = 7.4): 1.0036167
• Log P: 1.0036714
• Molar Refractivity: 46.6546 cm^3
• Polarizability: 17.04463 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11NO

DETAILS

Sigma Aldrich - 665908

Packaging
1 g in glass bottle