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66728-98-1 molecular structure
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4-bromo-1-chloroisoquinoline

ChemBase ID: 64607
Molecular Formular: C9H5BrClN
Molecular Mass: 242.4997
Monoisotopic Mass: 240.92938885
SMILES and InChIs

SMILES:
n1c(c2c(c(c1)Br)cccc2)Cl
Canonical SMILES:
Clc1ncc(c2c1cccc2)Br
InChI:
InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
InChIKey:
HRWILRGBDZGABZ-UHFFFAOYSA-N

Cite this record

CBID:64607 http://www.chembase.cn/molecule-64607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-chloroisoquinoline
IUPAC Traditional name
4-bromo-1-chloroisoquinoline
Synonyms
4-Bromo-1-chloroisoquinoline
CAS Number
66728-98-1
MDL Number
MFCD00234469
PubChem SID
162030346
PubChem CID
459766

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3380237  LogD (pH = 7.4) 3.3380246 
Log P 3.3380246  Molar Refractivity 53.8402 cm3
Polarizability 21.60438 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
98 - 100°C expand Show data source
Hydrophobicity(logP)
3.508 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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