2-benzylpyridine

• ChemBase ID: 92262
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: n1c(cccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1ccccn1
• InChI: InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2
• InChIKey: PCFUWBOSXMKGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylpyridine
• IUPAC Traditional name: 2-benzylpyridine
• Synonyms: 2-Benzylpyridine; 2-(Phenylmethyl)pyridine; CDD 3529; NSC 241072; NSC 4033; 2-Benzylpyridine; 2-苄基吡啶

Database IDs

• CAS Number: 101-82-6
• EC Number: 202-979-1
• MDL Number: MFCD00006352
• Beilstein Number: 115875
• PubChem SID: 162078960; 24891680
• PubChem CID: 7581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.634983
• LogD (pH = 7.4): 2.7200735
• Log P: 2.7212834
• Molar Refractivity: 53.2145 cm^3
• Polarizability: 20.848146 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: 10-12°C; 8-10 °C(lit.)
• Boiling Point: 140-143°C/11mm; 276 °C(lit.)
• Flash Point: 125 °C; 125°C(257°F); 257 °F
• Density: 1.054; 1.054 g/mL at 25 °C(lit.)
• Refractive Index: 1.5790; n20/D 1.579; n20/D 1.579(lit.)

Safety Information

• RTECS: US2620000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38; R:22
• Safety Statements: 26; 26-37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C12H11N

DETAILS

MP Biomedicals - 05206672

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B30200

Packaging
25, 100, 500 g in glass bottle

Toronto Research Chemicals - B288740

2-Benzylpyridine is a benzylpyridine with antifungal properties. 2-Benzylpyridine is also used as a chromogenic reagent for micro determination of Molybednum.

REFERENCES

• Takeshiba, H. et al.: Sank. Kenk. Nen., 23, 225 (1971)
• Khan, A. et al.: J. Chem. Soc. Pak., 21, 382 (1971)