2-bromo-4-methylpyridine

• ChemBase ID: 13648
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: n1c(Br)cc(cc1)C
• Canonical SMILES: Cc1ccnc(c1)Br
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
• InChIKey: LSZMVESSGLHDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylpyridine
• IUPAC Traditional name: 2-bromo-4-methylpyridine
• Synonyms: 2-Bromo-4-methylpyridine 98%; 4-Methyl-2-bromopyridine; 2-Bromo-4-methylpyridine; 2-Bromo-4-picoline; 2-Bromo-4-methylpyridine; 2-Bromo-4-methylpyridine; 2-Bromo-4-picoline; 2-溴-4-甲基吡啶

Database IDs

• CAS Number: 4926-28-7
• EC Number: 000-000-0
• MDL Number: MFCD00082590
• Beilstein Number: 107331
• PubChem SID: 160976955; 24861720
• PubChem CID: 2734087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2430248
• LogD (pH = 7.4): 2.2432663
• Log P: 2.2432694
• Molar Refractivity: 37.4073 cm^3
• Polarizability: 14.066959 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Boiling Point: 87 °C/10 mmHg(lit.); 87°C/10mm; 87°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.545; 1.545 g/mL at 25 °C(lit.)
• Refractive Index: 1.561; 1.5610; 1.5630; n20/D 1.561(lit.)
• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-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: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN

DETAILS

Sigma Aldrich - 349984

Packaging
1, 10 g in glass bottle

Toronto Research Chemicals - B685575

An intermediate of pyridinyl pyrrole compounds as proton pump inhibitors with improved gastric acid secretion suppressive activity.

REFERENCES

• Tomasi, J., et al.: Chem. Rev., 105, 2999 (2005)
• Godula, K., et al.: Science, 312, 67 (2005)
• Davies, H., et al.: Nature, 451, 417 (2005)