2-(4-methylphenyl)pyridine

• ChemBase ID: 151289
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: Cc1ccc(cc1)c1ccccn1
• Canonical SMILES: Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C12H11N/c1-10-5-7-11(8-6-10)12-4-2-3-9-13-12/h2-9H,1H3
• InChIKey: KJNZQKYSNAQLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)pyridine
• IUPAC Traditional name: 2-(4-methylphenyl)pyridine
• Synonyms: 2-(p-Tolyl)pyridine; 2-(4-Methylphenyl)pyridine; 2-(4-Methylphenyl)pyridine; 2-(对甲苯基)吡啶

Database IDs

• CAS Number: 4467-06-5; 4467/6/5
• EC Number: 224-734-8
• MDL Number: MFCD00006281
• PubChem SID: 162245445; 24851883
• PubChem CID: 78219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.262591
• LogD (pH = 7.4): 3.3015487
• Log P: 3.3020704
• Molar Refractivity: 53.7065 cm^3
• Polarizability: 22.30431 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 170-180 °C/20 mmHg(lit.); 170-180/20mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.99; 0.99 g/mL at 25 °C(lit.)
• Refractive Index: 1.617; n20/D 1.617(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; 97%; 98%
• Empirical Formula (Hill Notation): C12H11N

DETAILS

Sigma Aldrich - 198870

Application
Pharmaceutical intermediate.
Packaging
5, 25 g in glass bottle