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99455-15-9 molecular structure
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7-bromo-2-chloroquinoline

ChemBase ID: 87891
Molecular Formular: C9H5BrClN
Molecular Mass: 242.4997
Monoisotopic Mass: 240.92938885
SMILES and InChIs

SMILES:
n1c(ccc2ccc(cc12)Br)Cl
Canonical SMILES:
Brc1ccc2c(c1)nc(cc2)Cl
InChI:
InChI=1S/C9H5BrClN/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5H
InChIKey:
MOEWRAKNXMILKB-UHFFFAOYSA-N

Cite this record

CBID:87891 http://www.chembase.cn/molecule-87891.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2-chloroquinoline
IUPAC Traditional name
7-bromo-2-chloroquinoline
Synonyms
7-Bromo-2-chloro-quinoline
7-Bromo-2-chloroquinoline
CAS Number
99455-15-9
MDL Number
MFCD06738671
PubChem SID
162074931
PubChem CID
14221034

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.723874  LogD (pH = 7.4) 3.723875 
Log P 3.723875  Molar Refractivity 53.4682 cm3
Polarizability 21.594273 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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