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552331-05-2 molecular structure
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6-bromo-1,3-dichloroisoquinoline

ChemBase ID: 65075
Molecular Formular: C9H4BrCl2N
Molecular Mass: 276.94476
Monoisotopic Mass: 274.89041649
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(nc(c2)Cl)Cl)Br
Canonical SMILES:
Brc1ccc2c(c1)cc(nc2Cl)Cl
InChI:
InChI=1S/C9H4BrCl2N/c10-6-1-2-7-5(3-6)4-8(11)13-9(7)12/h1-4H
InChIKey:
YRSSIZNHQQNESH-UHFFFAOYSA-N

Cite this record

CBID:65075 http://www.chembase.cn/molecule-65075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1,3-dichloroisoquinoline
IUPAC Traditional name
6-bromo-1,3-dichloroisoquinoline
Synonyms
6-Bromo-1,3-dichloroisoquinoline
6-Bromo-1,3-dichloroisoquinoline
6-Bromo-1,3-dichloroisoquinoline 96%
6-溴-1,3-二氯异喹啉
CAS Number
552331-05-2
MDL Number
MFCD09258639
PubChem SID
24885653
162030814
PubChem CID
16218370

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1622467  LogD (pH = 7.4) 4.1622467 
Log P 4.1622467  Molar Refractivity 59.7063 cm3
Polarizability 23.60598 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
124-128 °C expand Show data source
124-128°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic 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
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-37/38-41 expand Show data source
Safety Statements
26-39-45 expand Show data source
TSCA Listed
false 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-H315-H318-H335-H413 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H4BrCl2N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681768 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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