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13361-32-5 molecular structure
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prop-2-en-1-yl 2-cyanoacetate

ChemBase ID: 140416
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
C=CCOC(=O)CC#N
Canonical SMILES:
C=CCOC(=O)CC#N
InChI:
InChI=1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2
InChIKey:
WXKCRCGKCOKJEF-UHFFFAOYSA-N

Cite this record

CBID:140416 http://www.chembase.cn/molecule-140416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 2-cyanoacetate
IUPAC Traditional name
prop-2-en-1-yl 2-cyanoacetate
Synonyms
Allyl cyanoacetate
氰乙酸烯丙酯
CAS Number
13361-32-5
EC Number
236-423-4
MDL Number
MFCD00013817
PubChem SID
162234660
24862012
PubChem CID
25919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.980703  H Acceptors
H Donor LogD (pH = 5.5) 0.60383207 
LogD (pH = 7.4) 0.592729  Log P 0.6039755 
Molar Refractivity 31.8989 cm3 Polarizability 12.186206 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110 °C/20 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.065 g/mL at 25 °C(lit.) expand Show data source
1.070-1.075 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.443(lit.) expand Show data source
RTECS
AG3690000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3276 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
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-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
RID/ADR
UN 3276 6.1/PG 3 expand Show data source
Purity
≥99.0% (GC, KF) expand Show data source
98% expand Show data source
Grade
Lonza quality expand Show data source
Impurities
≤0.10% 2-propen-1-ol expand Show data source
≤0.10% water expand Show data source
≤0.15% diallylmalonate expand Show data source
≤500 mg/kg acid (as cyanoacetic acid) expand Show data source
Linear Formula
NCCH2CO2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 360961 external link
Packaging
25 g in glass bottle
Sigma Aldrich - 691186 external link
Packaging
1 kg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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