3-bromopyridine

• ChemBase ID: 64284
• Molecular Formular: C5H4BrN
• Molecular Mass: 157.99596
• Monoisotopic Mass: 156.95271113
• SMILES: n1cc(Br)ccc1
• Canonical SMILES: Brc1cccnc1
• InChI: InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H
• InChIKey: NYPYPOZNGOXYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyridine
• IUPAC Traditional name: 3-bromopyridine
• Synonyms: 3-Bromopyridine; 3-Pyridyl Bromide; NSC 3974; Pyridin-3-yl Bromide; m-Bromopyridine; 3-Bromopyridine; 3-溴吡啶

Database IDs

• CAS Number: 626-55-1
• EC Number: 210-952-0
• MDL Number: MFCD00006373
• Beilstein Number: 105880
• PubChem SID: 162030023; 24851015; 24892040
• PubChem CID: 12286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5208961
• LogD (pH = 7.4): 1.5242826
• Log P: 1.524326
• Molar Refractivity: 31.5239 cm^3
• Polarizability: 12.286372 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Clear Pale Yellow Oil
• Melting Point: -27°C; -27°C
• Boiling Point: 172-174°C; 172-174°C; 173 °C(lit.)
• Flash Point: 125.6 °F; 52 °C; 52°C; 83°C(181°F)
• Density: 1.617; 1.64; 1.64 g/mL at 25 °C(lit.)
• Refractive Index: 1.5700; n20/D 1.571; n20/D 1.571(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Flammable/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; LIGHT SENSITIVE, IRRITANT-HARMFUL, FLAMMABLE
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 1993; 2929; UN2810
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-22-36/37/38; 20/21/22-36/37/38; R:36/37/38
• Safety Statements: 26; 26-36/37; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335; H311-H302-H332-H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C5H4BrN

DETAILS

MP Biomedicals - 05211789

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B80208

Packaging
5, 25, 100 g in glass bottle

Toronto Research Chemicals - B686740

Pyridine as novel substrate for regioselective oxygenation with aromatic peroxygenase from Agrocybe aegerita.

REFERENCES

• Colby, J., et al.: Biochem. J., 165, 395 (1977)
• Damani, L., et al.: Xenobiotica, 12, 527 (1977)
• Balzarini, J., et al.: J. Antimicrob. Chemother., 55, 135 (1977)
• Undergoes lithiation with LDA at low temperatures in the 4-position: Heterocycles, 35, 151 (1993). Formation of the Grignard by Mg exchange with i-PrMgCl: Tetrahdron Lett., 40, 4339 (1999). Transmetallation of the lithiated derivative with ZnCl₂ followed by treatment with an electrophile has been described, as a route to 4-substituted 3-bromopyridines: Org. Lett., 3, 835 (2001).