1-benzylpiperidin-4-one

• ChemBase ID: 67406
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1(CCC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: SJZKULRDWHPHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpiperidin-4-one
• IUPAC Traditional name: 1-benzylpiperidin-4-one
• Synonyms: 1-(Phenylmethyl)-4-piperidinone; NSC 77933; N-Benzyl-4-piperidone; 1-Benzylpiperidin-4-one; (4-Oxopiperidin-4-yl)methylbenzene; 1-Benzylpiperidin-4-one 96%; 1-Benzyl-4-oxopiperidine; 1-Benzyl-4-piperidone; Benzylpiperidin-4-one; 1-苄基-4-羰基哌啶; 1-苄基-4-哌啶酮

Database IDs

• CAS Number: 3612-20-2
• EC Number: 222-782-4
• MDL Number: MFCD00006192
• Beilstein Number: 128556
• PubChem SID: 24848351; 24891676; 162033141
• PubChem CID: 19220

CALCULATED PROPERTIES

• Acid pKa: 17.897705
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54447687
• LogD (pH = 7.4): 1.7927368
• Log P: 1.8976059
• Molar Refractivity: 57.0761 cm^3
• Polarizability: 22.258698 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Liquid
• Boiling Point: 134 °C/7 mmHg(lit.); 248°C; 248°C
• Flash Point: >110°C(230°F); 159.8 °F; 71 °C; 71°C
• Density: 1.021 g/mL at 25 °C(lit.); 1.059; 1.06
• Refractive Index: 1.5399; n20/D 1.541; n20/D 1.541(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 24-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H317; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%; 98+%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C12H15NO

DETAILS

Sigma Aldrich - B29806

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - B288625

A substituted piperidine as pesticide.

REFERENCES

• Nishizawa, R., et al.: Bioorg. Med. Chem. Lett., 20, 763 (2010)
• Liras, S., et al.: Bioorg. Med. Chem. Lett., 20, 503 (2010)