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5332-25-2 molecular structure
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6-bromoquinoline

ChemBase ID: 12663
Molecular Formular: C9H6BrN
Molecular Mass: 208.05464
Monoisotopic Mass: 206.9683612
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cccn2)Br
Canonical SMILES:
Brc1ccc2c(c1)cccn2
InChI:
InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
InChIKey:
IFIHYLCUKYCKRH-UHFFFAOYSA-N

Cite this record

CBID:12663 http://www.chembase.cn/molecule-12663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromoquinoline
IUPAC Traditional name
6-bromoquinoline
Synonyms
6-Bromoquinoline
NSC 3996
6-Bromoquinoline
6-溴喹啉
CAS Number
5332-25-2
EC Number
226-238-7
MDL Number
MFCD00024023
PubChem SID
160975970
PubChem CID
79243

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8947046  LogD (pH = 7.4) 2.8995905 
Log P 2.8996532  Molar Refractivity 47.6021 cm3
Polarizability 19.609472 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
Acetone expand Show data source
Acetonitrile expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
THF expand Show data source
Apperance
Thick Oil expand Show data source
Melting Point
24°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.538 expand Show data source
1.538 g/mL at 25 °C expand Show data source
Refractive Index
1.6630 expand Show data source
n20/D 1.663 expand Show data source
Hydrophobicity(logP)
2.955 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
37/38-41 expand Show data source
Safety Statements
23-26-37/39-60 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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H318-H315-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
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
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H6BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697893 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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