Ethyl 4-(2-cyanoacetamido)benzoate
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Basic information
- CAS
15029-53-5- Standard SMILES
CCOC(=O)c1ccc(NC(=O)CC#N)cc1- InChIKey
KQSPTNNCXGBAKE-UHFFFAOYSA-N- Molecular formula
- C12H12N2O3
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.08479225
Names & identifiers
- Preferred name
- Ethyl 4-(2-cyanoacetamido)benzoate
- IUPAC
- ethyl 4-[(2-cyanoacetyl)amino]benzoate
- English name
- 4-(2-CYANO-ACETYLAMINO)-BENZOIC ACID ETHYL ESTER
- Molecular formula
- C12H12N2O3
- Molecular weight
- 232.24
Names & synonyms
15029-53-5ethyl 4-(2-cyanoacetamido)benzoateDTXSID00396495RefChem:343667DTXCID303473544-(2-Cyano-acetylamino)-benzoic acid ethyl esterethyl 4-[(2-cyanoacetyl)amino]benzoateethyl 4-[(cyanoacetyl)amino]benzoateMFCD004884764-[(2-Cyanoacetyl)amino]benzoic acid ethyl esterBenzoic acid, 4-[(2-cyanoacetyl)amino]-, ethyl esterBenzoic acid, 4-[(cyanoacetyl)amino]-, ethyl ester
Show more names
ethyl 4-(2-cyanoethanoylamino)benzoate4-[(2-cyano-1-oxoethyl)amino]benzoic acid ethyl ester
Oprea1_277432SCHEMBL8621946ethyl4-(2-cyanoacetamido)benzoateHMS1782P04ALBB-028158ethyl 4-(2-cyanoacetamido) benzoateSTK317950ethyl 4-(2-cyanoacetylamino)benzoate
Database identifiers
- CAS
15029-53-5- PubChem CID
- 3793293
- DTXSID
DTXSID00396495
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 470.6 · 470.6±30.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 4.7 · 4.70±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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