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1053659-39-4 molecular structure
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3-bromo-6-chloropyridine-2-carbonitrile

ChemBase ID: 90418
Molecular Formular: C6H2BrClN2
Molecular Mass: 217.45048
Monoisotopic Mass: 215.90898775
SMILES and InChIs

SMILES:
n1c(c(ccc1Cl)Br)C#N
Canonical SMILES:
N#Cc1nc(Cl)ccc1Br
InChI:
InChI=1S/C6H2BrClN2/c7-4-1-2-6(8)10-5(4)3-9/h1-2H
InChIKey:
LFNVKMWTROKDHQ-UHFFFAOYSA-N

Cite this record

CBID:90418 http://www.chembase.cn/molecule-90418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-6-chloropyridine-2-carbonitrile
IUPAC Traditional name
3-bromo-6-chloropyridine-2-carbonitrile
Synonyms
3-Bromo-6-chloro-2-cyanopyridine
3-Bromo-6-chloropicolinonitrile
3-Bromo-6-chloropyridine-2-carbonitrile 97%
3-Bromo-6-chloropicolinonitrile
3-BROMO-6-CHLOROPYRIDINE-2-CARBONITRILE
3-Bromo-6-chloropyridine-2-carbonitrile
3-溴-6-氯吡啶-2-甲腈
CAS Number
1053659-39-4
MDL Number
MFCD10000884
PubChem SID
162077228
PubChem CID
44119667

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5904944  LogD (pH = 7.4) 2.5904944 
Log P 2.5904944  Molar Refractivity 42.7396 cm3
Polarizability 16.219715 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-92 °C expand Show data source
87-92°C expand Show data source
Boiling Point
111-113 °C/0.15 mmHg expand Show data source
111-113/0.15°C expand Show data source
Storage Warning
Toxic/Irritant/Corrosive/Light Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
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 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H2BrClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 677825 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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