4-phenylpiperidine

• ChemBase ID: 19420
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1CCC(c2ccccc2)CC1
• Canonical SMILES: N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
• InChIKey: UTBULQCHEUWJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpiperidine
• IUPAC Traditional name: 4-phenylpiperidine
• Synonyms: 4-Phenylpiperidine 97%; 4-Phenylpiperidine; 4-Phenylpiperidine; 4-苯基哌啶

Database IDs

• CAS Number: 771-99-3
• EC Number: 212-243-1
• MDL Number: MFCD00006002
• Beilstein Number: 124508
• PubChem SID: 160982727; 24883062
• PubChem CID: 69873
• CHEMBL: 20969
• Chemspider ID: 63068
• Wikipedia Title: 4-Phenylpiperidine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1437469
• LogD (pH = 7.4): -0.4889645
• Log P: 2.0783107
• Molar Refractivity: 51.479 cm^3
• Polarizability: 20.312117 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65 °C(lit.); 61-65°C
• Boiling Point: 255-257°C/727mm

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H15N

DETAILS

Sigma Aldrich - 639869

Packaging
1, 5 g in glass bottle