3-bromo-4-methylpyridine

• ChemBase ID: 13763
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1cncc(c1C)Br
• Canonical SMILES: Cc1ccncc1Br
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
• InChIKey: GSQZOLXWFQQJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylpyridine
• IUPAC Traditional name: 3-bromo-4-methylpyridine
• Synonyms: 4-Methyl-3-bromopyridine; 3-Bromo-4-methylpyridine; 3-Bromo-4-picoline; 3-Bromo-4-picoline; 3-Bromo-4-methylpyridine 97%; 3-Bromo-4-methylpyridine; 3-Bromo-4-methylpyridine; 3-溴-4-甲基吡啶

Database IDs

• CAS Number: 3430-22-6
• EC Number: 000-000-0
• MDL Number: MFCD00082592
• Beilstein Number: 878354
• PubChem SID: 160977070; 24879007
• PubChem CID: 817630

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0118566
• LogD (pH = 7.4): 2.0374093
• Log P: 2.0377474
• Molar Refractivity: 36.5651 cm^3
• Polarizability: 14.019607 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate
• Apperance: Clear Liquid
• Boiling Point: 199-200 °C(lit.); 199-200°C; 199-200°C; 75°C/10mmHg.
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.549; 1.549 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; 1.562; 1.5620; n20/D 1.56(lit.)
• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; 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-H227; H315-H319-H335
• GHS Precautionary statements: P210-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 - 548030

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - B685565

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)