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65340-70-7 molecular structure
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6-bromo-4-chloroquinoline

ChemBase ID: 52834
Molecular Formular: C9H5BrClN
Molecular Mass: 242.4997
Monoisotopic Mass: 240.92938885
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(ccn2)Cl)Br
Canonical SMILES:
Brc1ccc2c(c1)c(Cl)ccn2
InChI:
InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChIKey:
KJILYZMXTLCPDQ-UHFFFAOYSA-N

Cite this record

CBID:52834 http://www.chembase.cn/molecule-52834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4-chloroquinoline
IUPAC Traditional name
6-bromo-4-chloroquinoline
Synonyms
6-Bromo-4-chloroquinoline
6-Bromo-4-chloroquinoline
6-溴-4-氯喹啉
CAS Number
65340-70-7
MDL Number
MFCD00511001
MFCD12827553
PubChem SID
162057597
PubChem CID
5139537

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5032635  LogD (pH = 7.4) 3.5036924 
Log P 3.5036979  Molar Refractivity 52.4069 cm3
Polarizability 21.546272 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
111 - 113°C expand Show data source
123-125°C expand Show data source
Hydrophobicity(logP)
3.711 expand Show data source
Storage Warning
Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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