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71701-92-3 molecular structure
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3-bromo-2-chloro-5-(trifluoromethyl)pyridine

ChemBase ID: 28683
Molecular Formular: C6H2BrClF3N
Molecular Mass: 260.4389896
Monoisotopic Mass: 258.90112341
SMILES and InChIs

SMILES:
c1(c(cc(cn1)C(F)(F)F)Br)Cl
Canonical SMILES:
Clc1ncc(cc1Br)C(F)(F)F
InChI:
InChI=1S/C6H2BrClF3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
InChIKey:
GVQLMGPWTHAUPV-UHFFFAOYSA-N

Cite this record

CBID:28683 http://www.chembase.cn/molecule-28683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-chloro-5-(trifluoromethyl)pyridine
IUPAC Traditional name
3-bromo-2-chloro-5-(trifluoromethyl)pyridine
Synonyms
3-Bromo-2-chloro-5-(trifluoromethyl)pyridine
3-Bromo-2-chloro-5-(trifluoromethyl)pyridine
CAS Number
71701-92-3
MDL Number
MFCD09878432
PubChem SID
160991990
PubChem CID
13536061

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2263963  LogD (pH = 7.4) 3.2263963 
Log P 3.2263963  Molar Refractivity 43.3637 cm3
Polarizability 16.026089 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
28-32 °C expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) 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
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
7/9-22-24/25-26-36/37-38-45-51 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H2BrClF3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 728748 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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