Basic information
- CAS
634-55-9- Standard SMILES
CCOC(=O)C(C#N)C(C)=O- InChIKey
NWOKVFOTWMZMHL-UHFFFAOYSA-N- Molecular formula
- C7H9NO3
- Average molar mass
- 155.15 g/mol
- Monoisotopic mass
- 155.05824315
Overview
Ethyl 2-cyanoacetoacetate is an ethyl ester and an alpha-substituted cyanoacetate ester.
Names & identifiers
- Preferred name
- Ethyl 2-cyanoacetoacetate
- IUPAC
- ethyl 2-cyano-3-oxobutanoate
- English name
- ETHYL 2-CYANOACETOACETATE
- Molecular formula
- C7H9NO3
- Molecular weight
- 155.15
Names & synonyms
634-55-9Ethyl 2-cyanoacetoacetateEthyl 2-cyano-3-oxobutanoateButanoic acid, 2-cyano-3-oxo-, ethyl esterEthyl alpha-cyanoacetoacetate2-cyanoacetoacetic acid ethyl esterDTXSID40979569CHEBI:51924EC 700-172-3RefChem:594343DTXCID601034848700-172-3
Show more names
FR-0406SBB007825TIMTEC-BB SBB007825Ethyl 2-cyanoacetoacetaEthyl Isocyanoacetoacetate2-Cyano ethyl 3-oxobutanoate
ETHYL 2-ACETYLCYANOACETATEEthyl2-acetylcyanoacetateMFCD00043487Ethyl a-cyanoacetoacetateEthyl 2-cyanoacetoactateAKOS006220907AS-49426I10196
Database identifiers
- CAS
634-55-9- PubChem CID
- 136455
- DTXSID
DTXSID40979569- ChEBI
CHEBI:51924- EC Number
- 700-172-3
- Nikkaji
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 213
Physicochemical properties
- Boiling point
- 105 · 105-107°C 15mm
- Density
- 1.12 · 1.120±0.06 g/cm3(Predicted)
- vapor pressure
- 14.665 Pa · 14.665Pa at 25℃
- storage temp.
- Store at room temperature
- pka
- 4.58 · 4.58±0.46(Predicted)
- form
- Liquid
- Appearance
- White to off-white Solid
- Water Solubility
- Not miscible or difficult to mix in water.
- InChI
- 1S/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3
- InChIKey
- NWOKVFOTWMZMHL-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C#N)C(C)=O
- LogP
- 0.95 at · 0.95 at 21.5℃ and pH3.5-3.74
- Surface tension
- 66.9 mN/m · 66.9mN/m at 1g/L and 20℃
- CAS DataBase Reference
- 634 · 634-55-9
- UNSPSC Code
- 12352200 · 12352200
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 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P320, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: ethyl 2-cyano-3-oxobutanoate (EC: 700-172-3)
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- wgk
- WGK 3
- ridadr
- 3276
- risk_code
- 20/21/22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- safety_code
- 26-36/37/39-39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H301-H311-H331
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
Chemistry & industry
Applications
UsesIt is used as a pharmaceutical intermediate. It is also used in the synthesis of fluorine-containing alkyl 2-cyano-3-oxocarboxylates and also in the syntheses of pyrazolo [1, 2-a] pyrazole and pyrazolo [5, 1-b] [1, 3] oxazine derivatives.
Suppliers71 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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