Basic information
- CAS
6802-76-2- Standard SMILES
CCOC(=O)C(C#N)=C1CCCCC1- InChIKey
PZAJJZJKRVXKCS-UHFFFAOYSA-N- Molecular formula
- C11H15NO2
- Average molar mass
- 193.24 g/mol
- Monoisotopic mass
- 193.11027872
Names & identifiers
- Preferred name
- Ethyl cyanocyclohexylideneacetate
- IUPAC
- ethyl 2-cyano-2-cyclohexylideneacetate
- English name
- 2-Cyano-2-cyclohexylideneacetic Acid Ethyl Ester
- Molecular formula
- C11H15NO2
- Molecular weight
- 193.24
Names & synonyms
Ethyl cyanocyclohexylideneacetateEINECS 229-878-5NSC 10726DTXSID70218211RefChem:596161DTXCID90140702229-878-5ethyl 2-cyano-2-cyclohexylideneacetate6802-76-22-Cyano-2-cyclohexylideneacetic Acid Ethyl Esterethyl cyano(cyclohexylidene)acetateEthyl Cyanocyclohexylideneacetate; NSC 10726;
Show more names
ETHYL ALPHA-(CYCLOHEXYLIDENE)CYANOACETATECyclohexylidenecyanoacetic acid ethyl esterAcetic acid, 2-cyano-2-cyclohexylidene-, ethyl ester
ethyl cyclohexylidenecyanoacetateNSC10726Ethyl2-cyano-2-cyclohexylideneacetateCyano-Cyclohexylidene-Acetic Acid Ethyl EsterSCHEMBL362584NSC-10726AKOS003851219DB-073958
Database identifiers
- CAS
6802-76-2- PubChem CID
- 81256
- DTXSID
DTXSID70218211- EC Number
- 229-878-5
- Nikkaji
- J298.122J
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Methanol
- form
- Oil
- color
- Light Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses2-Cyano-2-cyclohexylideneacetic Acid Ethyl Ester can be used in the preparation of Gabapentin analogue.
Upstream & downstream products
Downstream products
Suppliers11 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海喀露蓝科技有限公司15000803246 18149758185 · [email protected]
天津康利欣科技有限公司18622939839 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
济南药研药物化学有限公司[email protected]
上海凯裕医药科技有限公司17317130613 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
南京美韬医药科技有限公司
Related reactions
6 records
Compound notes
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