Ethyl 2-cyano-3-phenyl-2-butenoate
Basic information
- CAS
18300-89-5- Standard SMILES
CCOC(=O)C(C#N)=C(C)c1ccccc1- InChIKey
AJDOTEWSLNGINB-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- Ethyl 2-cyano-3-phenyl-2-butenoate
- IUPAC
- ethyl 2-cyano-3-phenylbut-2-enoate
- English name
- Ethyl 2-cyano-3-phenyl-2-butenoate
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
ETHYL 2-CYANO-3-PHENYL-2-BUTENOATEDTXSID301298069RefChem:594339DTXCID701728226ethyl 2-cyano-3-phenylbut-2-enoateethyl (2Z)-2-cyano-3-phenyl-2-butenoate(Z)-2-cyano-3-phenyl-2-butenoic acid ethyl esterSCHEMBL1553340ethyl 3-phenyl-2-cyano-2-butenoateAKOS024319081ethyl 2-cyano-3-phenyl-but-2-enoateDB-007477
Show more names
AKOS 92632Ethyl 2-cyano-3-phenylcrotonateEthyl (E/Z)-2-cyano-3-phenylcrotonate(E)-ethyl 2-cyano-3-phenylbut-2-enoate2-cyano-3-phenyl-crotonicaciethylester2-cyano-3-phenylcrotonicacidethylesterEthyl (Z)-2-cyano-3-phenylbut-2-enoate
2-cyano-3-phenyl-but-2-enoic acid ethyl esterEthyl 2-Cyano-3-methyl-3-phenyl-2-propenoate
Database identifiers
- CAS
18300-89-5- PubChem CID
- 29024
- DTXSID
DTXSID301298069
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 329
Physicochemical properties
- Melting point
- 46 · 46-47℃
- Boiling point
- 136 · 136-137 °C2 mm Hg(lit.)
- Density
- 1.092 g/mL · 1.092 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.548(lit.)
- Flash point
- 230 °F · >230 °F
- InChI
- 1S/C13H13NO2/c1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3
- InChIKey
- AJDOTEWSLNGINB-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C#N)=C(C)c1ccccc1
- FDA UNII
- 9429 M24CJB · 9429M24CJB
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- target organs
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
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- GQ3360000
- hs_code
- 2926907090
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09334,
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 2-cyano-3-phenyl-2-butenoate may be used in the preparation of novel carbazole containing dyes. It may be used in the preparation of novel triphenylamine based Y-shaped dyes.
General DescriptionEthyl 2-cyano-3-phenyl-2-butenoate is an ester.
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Related reactions
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Compound notes
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