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4114-31-2 molecular structure
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ethoxycarbohydrazide

ChemBase ID: 83109
Molecular Formular: C3H8N2O2
Molecular Mass: 104.10782
Monoisotopic Mass: 104.05857751
SMILES and InChIs

SMILES:
O=C(NN)OCC
Canonical SMILES:
CCOC(=O)NN
InChI:
InChI=1S/C3H8N2O2/c1-2-7-3(6)5-4/h2,4H2,1H3,(H,5,6)
InChIKey:
VYSYZMNJHYOXGN-UHFFFAOYSA-N

Cite this record

CBID:83109 http://www.chembase.cn/molecule-83109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethoxycarbohydrazide
IUPAC Traditional name
ethoxycarbohydrazide
Synonyms
Hydrazinocarboxylic acid ethyl ester
Ethyl carbazate
Ethyl carbazate
Ethyl hydrazinecarboxylate
Ethoxycarbonylhydrazine
Ethyl hydrazinocarboxylate
乙氧基甲酰肼
肼基甲酸乙酯
CAS Number
4114-31-2
EC Number
223-903-3
MDL Number
MFCD00007595
Beilstein Number
878265
PubChem SID
24878267
162070228
24894429
PubChem CID
20064

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.94085  H Acceptors
H Donor LogD (pH = 5.5) -0.35136285 
LogD (pH = 7.4) -0.35067484  Log P -0.35066494 
Molar Refractivity 25.3222 cm3 Polarizability 9.667854 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44-47 °C(lit.) expand Show data source
44-47°C expand Show data source
44-47°C expand Show data source
44-48 °C expand Show data source
Boiling Point
108-110 °C/22 mmHg(lit.) expand Show data source
108-110°C expand Show data source
85-86°C/7mm expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
86°C expand Show data source
86°C(186°F) expand Show data source
Storage Warning
Irritant expand Show data source
Moisture Sensitive expand Show data source
RTECS
FE2545000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
26-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H319-H335 expand Show data source
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Impurities
≤3% water expand Show data source
Linear Formula
H2NNHCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E16503 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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  • • Forms crystalline ethoxycarbonyl hydrazones with aldehydes and ketones. With o-acylphenols, Pb(OAc)4 treatment of the resulting hydrazone results in replacement of the phenolic OH with ethoxycarbonyl, providing a route to ethyl o-acylbenzoates: Tetrahedron Lett ., 31, 6781 (1990).
  • • Reaction with methyl ketones, followed by treatment with SOCl2, leads to 4-substituted 1,2,3-thiadiazoles: J. Am. Chem. Soc., 77, 5359 (1955). In the presence of base, these readily lose N2 to give alkynethiolates: Can. J. Chem., 46, 1057 (1968):
  • • More recently, this sequence has been used in the synthesis of dendrimers from 1,3,5-triacetylbenzene: J. Chem. Soc., Perkin 1, 2203 (1994).
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PATENTS

PATENTS

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INTERNET

INTERNET

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