4-benzylpyridine

• ChemBase ID: 92263
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: n1ccc(cc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1ccncc1
• InChI: InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
• InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpyridine
• IUPAC Traditional name: 4-benzylpyridine
• Synonyms: 4-Benzylpyridine; 4-Benzylpyridine; 4-苄基吡啶

Database IDs

• CAS Number: 2116-65-6
• EC Number: 218-319-0
• MDL Number: MFCD00006443
• Beilstein Number: 115831
• PubChem SID: 162078961; 24891681
• PubChem CID: 16458

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6551785
• LogD (pH = 7.4): 2.84413
• Log P: 2.8473675
• Molar Refractivity: 53.6383 cm^3
• Polarizability: 20.847563 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-11°C
• Boiling Point: 286-287°C; 287 °C(lit.)
• Flash Point: 115 °C; 115°C(239°F); 239 °F
• Density: 1.061; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.5805; n20/D 1.582(lit.)

Safety Information

• RTECS: US2625000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Gene Information: rat ... Slc6a3(24898), Slc6a4(25553)

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C12H11N

DETAILS

MP Biomedicals - 05213684

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B30405

Packaging
5 g in glass bottle