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41404-58-4 molecular structure
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2-bromo-5-fluoropyridine

ChemBase ID: 13765
Molecular Formular: C5H3BrFN
Molecular Mass: 175.9864232
Monoisotopic Mass: 174.94328932
SMILES and InChIs

SMILES:
c1(cnc(cc1)Br)F
Canonical SMILES:
Brc1ccc(cn1)F
InChI:
InChI=1S/C5H3BrFN/c6-5-2-1-4(7)3-8-5/h1-3H
InChIKey:
UODINHBLNPPDPD-UHFFFAOYSA-N

Cite this record

CBID:13765 http://www.chembase.cn/molecule-13765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-5-fluoropyridine
IUPAC Traditional name
2-bromo-5-fluoropyridine
Synonyms
2-Bromo-5-fluoropyridine 98%
2-Bromo-5-fluoropyridine
2-Bromo-5-fluoropyridine
2-溴-5-氟吡啶
CAS Number
41404-58-4
MDL Number
MFCD00234011
Beilstein Number
1561456
PubChem SID
24881597
160977072
PubChem CID
2783171

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8725499  LogD (pH = 7.4) 1.87255 
Log P 1.87255  Molar Refractivity 32.5825 cm3
Polarizability 12.229116 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)
Melting Point
26-31°C expand Show data source
27-29°C expand Show data source
30 - 31°C expand Show data source
30-31 °C(lit.) expand Show data source
30-31°C expand Show data source
Boiling Point
80-83 °C/44 mmHg(lit.) expand Show data source
80-83°C/44mm expand Show data source
80-83°C/44mm expand Show data source
Flash Point
163.4 °F expand Show data source
73 °C expand Show data source
73°C expand Show data source
73°C(163°F) expand Show data source
Refractive Index
1.5396 expand Show data source
Hydrophobicity(logP)
1.743 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H311-H332-H315-H319-H335 expand Show data source
H302-H315-H319-H335 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H3BrFN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595675 external link
Application
Starting material employed in a palladium-catayzed α-arylation of esters leading to 4-pyridylcarboxypiperidines.1
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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