Diethyl (2-cyanoethyl)malonate
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Basic information
- CAS
17216-62-5- Standard SMILES
CCOC(=O)C(CCC#N)C(=O)OCC- InChIKey
YJJLOESDBPRZIP-UHFFFAOYSA-N- Molecular formula
- C10H15NO4
- Average molar mass
- 213.23 g/mol
- Monoisotopic mass
- 213.10010796
Names & identifiers
- Preferred name
- Diethyl (2-cyanoethyl)malonate
- IUPAC
- diethyl 2-(2-cyanoethyl)propanedioate
- English name
- Diethyl 2-(2-cyanoethyl)malonate
- Molecular formula
- C10H15NO4
- Molecular weight
- 213.23
Names & synonyms
17216-62-5Diethyl (2-cyanoethyl)malonateDTXSID30169210EINECS 241-260-7RefChem:587006DTXCID7091701241-260-7Diethyl 2-(2-cyanoethyl)malonatediethyl 2-(2-cyanoethyl)propanedioate1,3-diethyl 2-(2-cyanoethyl)propanedioateMFCD00001966Propanedioic acid, (2-cyanoethyl)-, diethyl ester
Show more names
Diethyl 2-cyanomalonateDK583DKSI155DKFELEX0146TIMTEC-BB SBB000530DIETHYL 2-(2-CYANOETDiethyl (2-Cyanoethyl)malonate >4,4-bis(ethoxycarbonyl)butyronitrile
Diethyl 2-(2-cyanoethyl)-malonate2-cyanoethylmalonic acid diethyl esterdiethyl 2-(2-cyanoethyl)propane-1,3-dioate2-CyanoethylmDIETHYL2-(2-CYANOETHYL)MALONATE(2-Cyanoethyl)malonic Acid Diethyl Ester4,4-DicarbethoxybutyronitrileDiethyl 2-(cyanoethyl)malonate
Database identifiers
- CAS
17216-62-5- PubChem CID
- 87005
- DTXSID
DTXSID30169210- EC Number
- 241-260-7
- Nikkaji
- J208.272A
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 76.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 115 · 115-118 °C2 mm Hg(lit.)
- Density
- 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.436(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- pka
- 12.15 · 12.15±0.59(Predicted)
- color
- Colorless to Light yellow
- BRN
- 1790237 · 1790237
- InChI
- 1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
- InChIKey
- YJJLOESDBPRZIP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(CCC#N)C(=O)OCC
- CAS DataBase Reference
- 17216 · 17216-62-5(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · Diethyl 2-(2-cyanoethyl)-malonate(17216-62-5)
- UNSPSC Code
- 12352100 · 12352100
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36-26
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
Chemistry & industry
Applications
UsesDiethyl 2-(2-cyanoethyl)malonate was used in the synthesis of carbon-3-substituted 1,5,9-triazacyclododecanes, useful as RNA cleavage reagent for oligonucleotide tethering.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
17 records
Compound notes
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