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1532-71-4 molecular structure
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1-bromoisoquinoline

ChemBase ID: 90200
Molecular Formular: C9H6BrN
Molecular Mass: 208.05464
Monoisotopic Mass: 206.9683612
SMILES and InChIs

SMILES:
n1ccc2c(c1Br)cccc2
Canonical SMILES:
Brc1nccc2c1cccc2
InChI:
InChI=1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKey:
YWWZASFPWWPUBN-UHFFFAOYSA-N

Cite this record

CBID:90200 http://www.chembase.cn/molecule-90200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromoisoquinoline
IUPAC Traditional name
1-bromoisoquinoline
Synonyms
1-Bromoisoquinoline
1-Bromoisoquinoline
1-溴异喹啉
CAS Number
1532-71-4
MDL Number
MFCD00234478
PubChem SID
162077038
PubChem CID
640963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 640963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7192414  LogD (pH = 7.4) 2.7193236 
Log P 2.7193248  Molar Refractivity 48.8163 cm3
Polarizability 19.66428 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
43-47 °C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-41 expand Show data source
Safety Statements
26-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H318 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H6BrN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716510 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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