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53364-85-5 molecular structure
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6-bromo-4-chloro-2-methylquinoline

ChemBase ID: 87857
Molecular Formular: C10H7BrClN
Molecular Mass: 256.52628
Monoisotopic Mass: 254.94503891
SMILES and InChIs

SMILES:
n1c(cc(c2cc(ccc12)Br)Cl)C
Canonical SMILES:
Brc1ccc2c(c1)c(Cl)cc(n2)C
InChI:
InChI=1S/C10H7BrClN/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-5H,1H3
InChIKey:
OCNREXWJWVKEEB-UHFFFAOYSA-N

Cite this record

CBID:87857 http://www.chembase.cn/molecule-87857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-4-chloro-2-methylquinoline
IUPAC Traditional name
6-bromo-4-chloro-2-methylquinoline
Synonyms
6-Bromo-4-chloro-2-methylquinoline
CAS Number
53364-85-5
MDL Number
MFCD00272373
PubChem SID
162074897
PubChem CID
790326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 790326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.6329648 
LogD (pH = 7.4) 3.6350415  Log P 3.635068 
Molar Refractivity 56.9984 cm3 Polarizability 23.297699 Å3
Polar Surface Area 12.89 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

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