1-benzoylpiperidin-4-one

• ChemBase ID: 92667
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(C(=O)c2ccccc2)CCC(=O)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(=O)CC1
• InChI: InChI=1S/C12H13NO2/c14-11-6-8-13(9-7-11)12(15)10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: NZAXGZYPZGEVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylpiperidin-4-one
• IUPAC Traditional name: 1-benzoylpiperidin-4-one
• Synonyms: 1-(Phenylcarbonyl)piperidin-4-one; 1-Benzoyl-4-oxopiperidine; 1-Benzoylpiperidin-4-one 98%; 1-Benzoyl-4-piperidone; N-Benzoyl-4-piperidone; 1-苯酰基-4-哌啶酮

Database IDs

• CAS Number: 24686-78-0
• EC Number: 246-407-9
• MDL Number: MFCD00006189
• Beilstein Number: 158848
• PubChem SID: 162079365; 24846763
• PubChem CID: 90583

CALCULATED PROPERTIES

• Acid pKa: 18.694338
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2542014
• LogD (pH = 7.4): 1.2542015
• Log P: 1.2542015
• Molar Refractivity: 57.4052 cm^3
• Polarizability: 21.712923 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-57°C; 55-59 °C(lit.); 55-59°C
• Boiling Point: 158-160 °C/0.2 mmHg(lit.); 158-160°C; 158-160°C/0.2mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C12H13NO2

DETAILS

Sigma Aldrich - 107328

Packaging
1 g in glass bottle