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63927-22-0 molecular structure
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8-bromoisoquinoline

ChemBase ID: 64525
Molecular Formular: C9H6BrN
Molecular Mass: 208.05464
Monoisotopic Mass: 206.9683612
SMILES and InChIs

SMILES:
c12c(Br)cccc1ccnc2
Canonical SMILES:
Brc1cccc2c1cncc2
InChI:
InChI=1S/C9H6BrN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
InChIKey:
DPRIHFQFWWCIGY-UHFFFAOYSA-N

Cite this record

CBID:64525 http://www.chembase.cn/molecule-64525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromoisoquinoline
IUPAC Traditional name
8-bromoisoquinoline
Synonyms
8-Bromoisoquinoline
8-Bromoisoquinoline 95%
CAS Number
63927-22-0
MDL Number
MFCD04973298
PubChem SID
162030264
PubChem CID
9859134

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4747896  LogD (pH = 7.4) 2.5132837 
Log P 2.5138028  Molar Refractivity 47.9741 cm3
Polarizability 19.607733 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
73-78°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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