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626-55-1 molecular structure
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3-bromopyridine

ChemBase ID: 64284
Molecular Formular: C5H4BrN
Molecular Mass: 157.99596
Monoisotopic Mass: 156.95271113
SMILES and InChIs

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

Cite this record

CBID:64284 http://www.chembase.cn/molecule-64284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
626-55-1
EC Number
210-952-0
MDL Number
MFCD00006373
Beilstein Number
105880
PubChem SID
24851015
24892040
162030023
PubChem CID
12286

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5208961  LogD (pH = 7.4) 1.5242826 
Log P 1.524326  Molar Refractivity 31.5239 cm3
Polarizability 12.286372 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Clear Pale Yellow Oil expand Show data source
Melting Point
-27°C expand Show data source
-27°C expand Show data source
Boiling Point
172-174°C expand Show data source
172-174°C expand Show data source
173 °C(lit.) expand Show data source
Flash Point
125.6 °F expand Show data source
52 °C expand Show data source
52°C expand Show data source
83°C(181°F) expand Show data source
Density
1.617 expand Show data source
1.64 expand Show data source
1.64 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5700 expand Show data source
n20/D 1.571 expand Show data source
n20/D 1.571(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Flammable/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
LIGHT SENSITIVE, IRRITANT-HARMFUL, FLAMMABLE expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
2929 expand Show data source
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-22-36/37/38 expand Show data source
20/21/22-36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H315-H319-H335 expand Show data source
H311-H302-H332-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4BrN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05211789 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B80208 external link
Packaging
5, 25, 100 g in glass bottle
Toronto Research Chemicals - B686740 external link
Pyridine as novel substrate for regioselective oxygenation with aromatic peroxygenase from Agrocybe aegerita.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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