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41602-50-0 molecular structure
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ethyl 2-(2-chloroacetamido)acetate

ChemBase ID: 85187
Molecular Formular: C6H10ClNO3
Molecular Mass: 179.6015
Monoisotopic Mass: 179.03492087
SMILES and InChIs

SMILES:
N(C(=O)CCl)CC(=O)OCC
Canonical SMILES:
CCOC(=O)CNC(=O)CCl
InChI:
InChI=1S/C6H10ClNO3/c1-2-11-6(10)4-8-5(9)3-7/h2-4H2,1H3,(H,8,9)
InChIKey:
GSHWWBSVIZYONT-UHFFFAOYSA-N

Cite this record

CBID:85187 http://www.chembase.cn/molecule-85187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-chloroacetamido)acetate
IUPAC Traditional name
ethyl 2-(2-chloroacetamido)acetate
Synonyms
ethyl N-(chloroacetyl)glycinate
N-(Chloroacetyl)glycine ethyl ester
Ethyl [(chloroacetyl)amino]acetate
N-(Chloroacetyl)glycine ethyl ester
N-(乙酰基氯)甘氨酸乙酯
CAS Number
41602-50-0
MDL Number
MFCD00216646
PubChem SID
162072303
24867520
PubChem CID
179518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 179518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.929469  H Acceptors
H Donor LogD (pH = 5.5) -0.28859743 
LogD (pH = 7.4) -0.28971818  Log P -0.28858313 
Molar Refractivity 39.7181 cm3 Polarizability 15.762293 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-65 °C(lit.) expand Show data source
62-65°C expand Show data source
Partition Coefficient
0.081 expand Show data source
Storage Warning
Irritant 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
26-36 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
ClCH2CONHCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439592 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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