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13698-16-3 molecular structure
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ethyl N,N-dichlorocarbamate

ChemBase ID: 148443
Molecular Formular: C3H5Cl2NO2
Molecular Mass: 157.9833
Monoisotopic Mass: 156.96973377
SMILES and InChIs

SMILES:
CCOC(=O)N(Cl)Cl
Canonical SMILES:
CCOC(=O)N(Cl)Cl
InChI:
InChI=1S/C3H5Cl2NO2/c1-2-8-3(7)6(4)5/h2H2,1H3
InChIKey:
PCGGNOFZZFFFLU-UHFFFAOYSA-N

Cite this record

CBID:148443 http://www.chembase.cn/molecule-148443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl N,N-dichlorocarbamate
IUPAC Traditional name
ethyl dichlorocarbamate
Synonyms
DCU
N,N-Dichlorourethane
Ethyl dichlorocarbamate
N,N-二氯氨基甲酸乙酯
CAS Number
13698-16-3
MDL Number
MFCD00000523
PubChem SID
24848381
162242618
PubChem CID
26195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4702399  LogD (pH = 7.4) 1.4702399 
Log P 1.4702399  Molar Refractivity 31.5107 cm3
Polarizability 12.171745 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
55-56 °C/15 mmHg(lit.) expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
Density
1.349 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.46(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
90% expand Show data source
95+% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
Cl2NCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 142093 external link
包装
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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