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23213-96-9 molecular structure
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ethyl 2,2,2-trichloroethanecarboximidate

ChemBase ID: 147078
Molecular Formular: C4H6Cl3NO
Molecular Mass: 190.45554
Monoisotopic Mass: 188.95149686
SMILES and InChIs

SMILES:
CCOC(=N)C(Cl)(Cl)Cl
Canonical SMILES:
CCOC(=N)C(Cl)(Cl)Cl
InChI:
InChI=1S/C4H6Cl3NO/c1-2-9-3(8)4(5,6)7/h8H,2H2,1H3
InChIKey:
JOSSZRPXOBWRQT-UHFFFAOYSA-N

Cite this record

CBID:147078 http://www.chembase.cn/molecule-147078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,2,2-trichloroethanecarboximidate
IUPAC Traditional name
ethyl 2,2,2-trichloroethanecarboximidate
Synonyms
Ethyl 2,2,2-trichloroacetimidate
2,2,2-三氯乙酰亚胺酸乙酯
CAS Number
23213-96-9
MDL Number
MFCD00074852
PubChem SID
162241269
24856538
PubChem CID
5123420

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
273384 external link Add to cart Please log in.
Data Source Data ID
PubChem 5123420 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.009583  LogD (pH = 7.4) 2.0113175 
Log P 2.0113397  Molar Refractivity 50.4169 cm3
Polarizability 15.299544 Å3 Polar Surface Area 33.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-15 °C(lit.) expand Show data source
Boiling Point
74-75 °C/39 mmHg(lit.) expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
Density
1.331 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.469(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, 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
98% expand Show data source
Linear Formula
CCl3C(=NH)OC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 273384 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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