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128071-98-7 molecular structure
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4-bromo-2-fluoropyridine

ChemBase ID: 15057
Molecular Formular: C5H3BrFN
Molecular Mass: 175.9864232
Monoisotopic Mass: 174.94328932
SMILES and InChIs

SMILES:
c1cnc(cc1Br)F
Canonical SMILES:
Brc1ccnc(c1)F
InChI:
InChI=1S/C5H3BrFN/c6-4-1-2-8-5(7)3-4/h1-3H
InChIKey:
PTPTZLXZHPPVKG-UHFFFAOYSA-N

Cite this record

CBID:15057 http://www.chembase.cn/molecule-15057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-fluoropyridine
IUPAC Traditional name
4-bromo-2-fluoropyridine
Synonyms
4-Bromo-2-fluoropyridine
4-Bromo-2-fluoropyridine
4-溴-2-氟吡啶
CAS Number
128071-98-7
MDL Number
MFCD04112504
PubChem SID
160978364
PubChem CID
2762851

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0609586  LogD (pH = 7.4) 2.0609586 
Log P 2.0609586  Molar Refractivity 32.755 cm3
Polarizability 12.179893 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)
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
Density
1.713 expand Show data source
1.713 g/mL at 25 °C expand Show data source
Refractive Index
1.5300 expand Show data source
n20/D 1.531 expand Show data source
Storage Warning
Irritant/Harmful expand Show data source
IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 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
22-37/38-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H311-H302-H332-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 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 - 722421 external link
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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