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10258-54-5 molecular structure
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2-methoxyethyl 2-cyanoacetate

ChemBase ID: 140414
Molecular Formular: C6H9NO3
Molecular Mass: 143.14056
Monoisotopic Mass: 143.05824315
SMILES and InChIs

SMILES:
COCCOC(=O)CC#N
Canonical SMILES:
COCCOC(=O)CC#N
InChI:
InChI=1S/C6H9NO3/c1-9-4-5-10-6(8)2-3-7/h2,4-5H2,1H3
InChIKey:
SGLKIEOMYXTGBH-UHFFFAOYSA-N

Cite this record

CBID:140414 http://www.chembase.cn/molecule-140414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxyethyl 2-cyanoacetate
IUPAC Traditional name
2-methoxyethyl 2-cyanoacetate
Synonyms
2-Methoxyethyl cyanoacetate
Cyanoacetic acid 2-methoxyethyl ester
氰基乙酸-2-甲氧乙基酯
2-甲烷氧基乙基 氰基乙酯
CAS Number
10258-54-5
EC Number
233-597-3
MDL Number
MFCD00071550
Beilstein Number
1766090
PubChem SID
24865748
162234658
PubChem CID
25106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25106 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.980899  H Acceptors
H Donor LogD (pH = 5.5) -0.1743932 
LogD (pH = 7.4) -0.18549135  Log P -0.17424986 
Molar Refractivity 33.7797 cm3 Polarizability 13.1888895 Å3
Polar Surface Area 59.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
APHA: <50 expand Show data source
Boiling Point
119-120°C/5mm expand Show data source
257 °C/1000 hPa expand Show data source
98-100 °C/1 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.1230-1.1280 g/mL at 20 °C expand Show data source
1.127 g/mL at 25 °C(lit.) expand Show data source
1.130 expand Show data source
Refractive Index
1.4350 expand Show data source
n20/D 1.434(lit.) expand Show data source
RTECS
AG4350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
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
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
Purity
≥99.0% (GC) expand Show data source
98% expand Show data source
Grade
Lonza quality expand Show data source
Impurities
≤100 mg/kg acid (as cyanoacetic acid) expand Show data source
Linear Formula
NCCH2CO2CH2CH2OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 411477 external link
Packaging
25 mL in glass bottle
Sigma Aldrich - 691070 external link
Packaging
1 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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