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25761-68-6 molecular structure
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methyl 2,2-dichloro-2-cyanoacetate

ChemBase ID: 43757
Molecular Formular: C4H3Cl2NO2
Molecular Mass: 167.97812
Monoisotopic Mass: 166.9540837
SMILES and InChIs

SMILES:
C(Cl)(Cl)(C(=O)OC)C#N
Canonical SMILES:
COC(=O)C(C#N)(Cl)Cl
InChI:
InChI=1S/C4H3Cl2NO2/c1-9-3(8)4(5,6)2-7/h1H3
InChIKey:
HNNGARZGMDAFAF-UHFFFAOYSA-N

Cite this record

CBID:43757 http://www.chembase.cn/molecule-43757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-dichloro-2-cyanoacetate
IUPAC Traditional name
methyl 2,2-dichloro-2-cyanoacetate
Synonyms
Methyl 2,2-dichloro-2-cyanoacetate
CAS Number
25761-68-6
MDL Number
MFCD11100221
PubChem SID
162048520
PubChem CID
12546325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12546325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5075884  LogD (pH = 7.4) 1.5075884 
Log P 1.5075884  Molar Refractivity 32.692 cm3
Polarizability 12.722963 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
67 °C @ 2mm Hg expand Show data source
67°C/2mm expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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