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1194-65-6 molecular structure
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2,6-dichlorobenzonitrile

ChemBase ID: 89437
Molecular Formular: C7H3Cl2N
Molecular Mass: 172.01142
Monoisotopic Mass: 170.96425446
SMILES and InChIs

SMILES:
N#Cc1c(cccc1Cl)Cl
Canonical SMILES:
N#Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey:
YOYAIZYFCNQIRF-UHFFFAOYSA-N

Cite this record

CBID:89437 http://www.chembase.cn/molecule-89437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichlorobenzonitrile
IUPAC Traditional name
prefix D
Synonyms
Dichlobenil
2,6-Dichlorobenzonitrile 95%
2,6-DICHLOROBENZONITRILE
2,6-Dichlorobenzonitrile
2,6-Dichlorobenzonitrile
Dichlobenil
Dichlobanil
敌草腈
2,6-二氯苯腈
2,6-二氯苯腈
敌草腈
2,6-二氯苯甲腈
CAS Number
1194-65-6
EC Number
214-787-5
MDL Number
MFCD00001781
Beilstein Number
1909167
Merck Index
143042
PubChem SID
24868566
24899215
162076317
24893963
24861816
PubChem CID
3031
CHEBI ID
943
Chemspider ID
2923
KEGG ID
C11040
Unique Ingredient Identifier
N42NR4196R
Wikipedia Title
2,6-Dichlorobenzonitrile

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0374312  LogD (pH = 7.4) 3.0374312 
Log P 3.0374312  Molar Refractivity 41.3892 cm3
Polarizability 15.971223 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insoluble in water expand Show data source
Apperance
white crystalline powder expand Show data source
Melting Point
142-147 °C expand Show data source
143-146 °C(lit.) expand Show data source
143-147°C expand Show data source
143-147°C expand Show data source
144.5 °C expand Show data source
Boiling Point
270°C expand Show data source
270°C expand Show data source
279 °C expand Show data source
Flash Point
126 °C expand Show data source
Density
1.31 expand Show data source
1.623 g/cm3 expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
DI3500000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21-51/53 expand Show data source
R:21-58 expand Show data source
Safety Statements
36/37-61 expand Show data source
S:36/37-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H312-H411 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
P280-P302+P352-P322-P312-P363-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥98.0% (AT) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
Cl2C6H3CN expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 45431 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - D57558 external link
Packaging
25 g in poly bottle
MP Biomedicals - 05210971 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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