3-methylpyridine

• ChemBase ID: 1763
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: Cc1cccnc1
• Canonical SMILES: Cc1cccnc1
• InChI: InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
• InChIKey: ITQTTZVARXURQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine
• IUPAC Traditional name: 3-methylpyridine
• Synonyms: 3-Methylpyridine; 3-Methylpyridine; 3-Picoline; NSC 18251; m-Methylpyridine; m-Picoline; β-Methylpyridine; β-Picoline; 3-Picoline; 3-甲基吡啶; 3-皮考林; 3-甲基吡啶

Database IDs

• CAS Number: 108-99-6
• EC Number: 203-636-9
• MDL Number: MFCD00006402
• Beilstein Number: 1366
• Merck Index: 147401
• PubChem SID: 46507201; 160965219; 24854159; 24887350; 24898513
• PubChem CID: 7970

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.95581096
• LogD (pH = 7.4): 1.2624754
• Log P: 1.2689948
• Molar Refractivity: 28.9423 cm^3
• Polarizability: 11.208994 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.11
• LOG S: 0.33
• Solubility (Water): 1.97e+02 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 25 oC [KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996)]
• Melting Point: -18°C; -19 °C(lit.)
• Boiling Point: 143°C; 143-144°C; 144 °C(lit.)
• Flash Point: 36°C(96°F); 37 °C; 98.6 °F
• Auto Ignition Point: ~1000 °F
• Density: 0.955; 0.957 g/mL at 25 °C(lit.)
• Refractive Index: 1.5055; n20/D 1.504(lit.); n20/D 1.506
• Vapor Pressure: 4.4 mmHg ( 20 °C)
• Vapor Density: 3.2 (vs air)
• Hydrophobicity(logP): 1.20 [HANSCH,C ET AL. (1995)]

Safety Information

• RTECS: TJ5000000
• European Hazard Symbols: Corrosive (C); Flammable (F); X; Harmful (Xn)
• UN Number: 2313; UN2313
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-34; R:10-22-36/37
• Safety Statements: 16-26-36/37/39-45; 9-20-23-26-36/37/39-45; S:9-16-26-29-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H332-H311-H314; H301-H311-H332-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2313 3/PG 3

Product Information

• Purity: ≥98.0% (T); ≥99.5%; 99%
• Grade: purum
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C6H7N

DETAILS

MP Biomedicals - 05216742

MP Biomedicals Rare Chemical collection

DrugBank - DB01996

Drug information: experimental

Sigma Aldrich - 236276

Packaging
50 mL in glass bottle

Sigma Aldrich - P42053

Packaging
1 L in glass bottle
25, 500 mL in glass bottle

Toronto Research Chemicals - P437200

A useful precursor to agrochemicals and antidotes for organophosphate poisoning.

REFERENCES

• Qiao, L., et al.: Bioorg. Med. Chem. Lett., 19, 6122 (2009)
• Giri, A., et al.: Food Chem., 120, 621 (2009)
• Farrer, N., et al.: Chem. Res. Toxicol., 23, 413 (2009)