Ethyl 3-(2-chloroanilino)-2-cyanoprop-2-enoate
Basic information
- CAS
64317-75-5- Standard SMILES
CCOC(=O)C(C#N)=CNc1ccccc1Cl- InChIKey
SWCQAAUPCCUXBT-UHFFFAOYSA-N- Molecular formula
- C12H11ClN2O2
- Average molar mass
- 250.68 g/mol
- Monoisotopic mass
- 250.0509053
Names & identifiers
- Preferred name
- Ethyl 3-(2-chloroanilino)-2-cyanoprop-2-enoate
- IUPAC
- ethyl 3-(2-chloroanilino)-2-cyanoprop-2-enoate
- English name
- ETHYL 3-(2-CHLOROANILINO)-2-CYANOACRYLATE
- Molecular formula
- C12H11ClN2O2
- Molecular weight
- 250.68
Names & synonyms
ethyl 3-(2-chloroanilino)-2-cyanoprop-2-enoate7510-65-8Maybridge1_006536SCHEMBL2302145DTXSID90324106AKOS030662333ETHYL 3-(2-CHLOROANILINO)-2-CYANOACRYLATE(E)-ethyl 3-((2-chlorophenyl)amino)-2-cyanoacrylateEthyl (E)-3-((2-chlorophenyl)amino)-2-cyanoacrylate2-Propenoic acid, 3-[(2-chlorophenyl)amino]-2-cyano-, ethyl ester, (2E)-
Database identifiers
- CAS
64317-75-5、7510-65-8- PubChem CID
- 347203
- DTXSID
DTXSID90324106- EC Number
- 161-644-7
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 366.643 · 366.643±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.294 · 1.294±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -3.459 · -3.459±0.70(predicted)
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, P264+P265, P270, P271, P280, P301+P317, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Compound notes
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