1-benzylpiperidin-2-one

• ChemBase ID: 60621
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1CN(C(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCCCN1Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-8-4-5-9-13(12)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
• InChIKey: MLEGMEBCXGDFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-2-one
• IUPAC Traditional name: 1-benzylpiperidin-2-one
• Synonyms: 1-Benzyl-2-piperidone; 1-Benzylpiperidin-2-one; 1-苄基-2-哌啶酮

Database IDs

• CAS Number: 4783-65-7
• MDL Number: MFCD00464162
• PubChem SID: 24873090; 162026362
• PubChem CID: 5170076

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8131083
• LogD (pH = 7.4): 1.8131086
• Log P: 1.8131086
• Molar Refractivity: 56.3682 cm^3
• Polarizability: 21.858698 Å^3
• Polar Surface Area: 20.31 Å^2

PROPERTIES

Physical Property

• Boiling Point: 147 °C/0.125 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.553(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C12H15NO

DETAILS

Sigma Aldrich - 496898

Packaging
5 g in glass bottle