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Basic information
- CAS
13361-32-5- Standard SMILES
C=CCOC(=O)CC#N- InChIKey
WXKCRCGKCOKJEF-UHFFFAOYSA-N- Molecular formula
- C6H7NO2
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.04767847
Names & identifiers
- Preferred name
- Allyl cyanoacetate
- IUPAC
- prop-2-enyl 2-cyanoacetate
- English name
- Allyl cyanoacetate
- Molecular formula
- C6H7NO2
- Molecular weight
- 125.13
Names & synonyms
Allyl cyanoacetate13361-32-5Cyanoacetic Acid Allyl EsterAcetic acid, cyano-, 2-propenyl esterCyanoacetic acid, allyl esterprop-2-en-1-yl 2-cyanoacetateEINECS 236-423-4BRN 19058186A64N945D8ACETIC ACID, CYANO-, ALLYL ESTERDTXSID1065425Acetic acid, 2-cyano-, 2-propen-1-yl ester
Show more names
Allyl Cyanoacetate >Allyl cyanoacetate 98%Prop-2-enylcyanoacetatecyano-aceticaciallylestercyano-aceticaci2-propenylesterALLYL CYANOACETATE FOR SYNTHESIS
EC 236-423-4RefChem:554856DTXCID8034160236-423-4allyl 2-cyanoacetateALLYLCYANOACETATEprop-2-enyl 2-cyanoacetateMFCD00013817
Database identifiers
- CAS
13361-32-5- PubChem CID
- 25919
- DTXSID
DTXSID1065425- UNII
- 6A64N945D8
- EC Number
- 236-423-4
- Nikkaji
- J24.726J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- -40 °C · -40.0°C
- Boiling point
- 110 °C20 · 110 °C20 mm Hg(lit.)
- Density
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- vapor pressure
- 0.05 hPa · 0.05 hPa
- refractive index
- 20 · n20/D 1.443(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 3.79 · 3.79±0.10(Predicted)
- form
- clear liquid
- color
- Colorless to Light orange to Yellow
- Specific Gravity
- 1.065 · 1.065
- InChI
- 1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2
- InChIKey
- WXKCRCGKCOKJEF-UHFFFAOYSA-N
- SMILES
- C=CCOC(=O)CC#N
- CAS DataBase Reference
- 13361 · 13361-32-5(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (73.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (73.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (71.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (71.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Status: Active Update: 10-06-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11255
Allyl cyanoacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 4 (71.4%)；Skin Irrit. 2 (73.2%)；Eye Irrit. 2A (73.2%)；Acute Tox. 4 (71.4%)；STOT SE 3 (71.4%)
Regulatory information
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-cyano-, 2-propen-1-yl ester: ACTIVE
Applications
UsesAllyl cyanoacetate is an intermediate for special adhesives. Product Data Sheet
Upstream & downstream products
Downstream products
Suppliers80 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南京迪恩赛尔生物科技有限公司19951952469 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司
Related reactions
5 records
Compound notes
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