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6574-98-7 molecular structure
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2,4-dichlorobenzonitrile

ChemBase ID: 52368
Molecular Formular: C7H3Cl2N
Molecular Mass: 172.01142
Monoisotopic Mass: 170.96425446
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)Cl)Cl
Canonical SMILES:
N#Cc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKey:
GRUHREVRSOOQJG-UHFFFAOYSA-N

Cite this record

CBID:52368 http://www.chembase.cn/molecule-52368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichlorobenzonitrile
IUPAC Traditional name
2,4-dichlorobenzonitrile
Synonyms
2,4-Dichlorobenzonitrile
2,4-Dichlorobenzonitrile 97%
2,4-Dichlorobenzonitrile
2,4-二氯苯甲腈
CAS Number
6574-98-7
EC Number
229-493-2
MDL Number
MFCD00016373
Beilstein Number
637738
PubChem SID
162057131
PubChem CID
81050

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 15.954176 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)
Melting Point
57-61°C expand Show data source
58-60°C expand Show data source
61 - 63°C expand Show data source
61°C expand Show data source
Hydrophobicity(logP)
2.871 expand Show data source
Storage Warning
Irritant/Toxic expand Show data source
TOXIC expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
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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