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2005-43-8 molecular structure
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2-bromoquinoline

ChemBase ID: 63823
Molecular Formular: C9H6BrN
Molecular Mass: 208.05464
Monoisotopic Mass: 206.9683612
SMILES and InChIs

SMILES:
n1c(ccc2c1cccc2)Br
Canonical SMILES:
Brc1ccc2c(n1)cccc2
InChI:
InChI=1S/C9H6BrN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey:
QKJAZPHKNWSXDF-UHFFFAOYSA-N

Cite this record

CBID:63823 http://www.chembase.cn/molecule-63823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromoquinoline
IUPAC Traditional name
2-bromoquinoline
Synonyms
2-Bromoquinoline
2-Bromoquinoline
2-溴喹啉
CAS Number
2005-43-8
MDL Number
MFCD00234480
PubChem SID
162029562
PubChem CID
2762756

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1051645  LogD (pH = 7.4) 3.105175 
Log P 3.105175  Molar Refractivity 48.4443 cm3
Polarizability 19.66641 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
44-48 °C expand Show data source
47-79°C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
22-26-39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H6BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716278 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 714666 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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