Ethyl 3-anilinobut-2-enoate

HCID 94928

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Basic information

CAS: 6287-35-0
Standard SMILES: CCOC(=O)C=C(C)Nc1ccccc1
InChIKey: NLGDIRPNWGZGLI-UHFFFAOYSA-N
Molecular formula: C12H15NO2
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.11027872

Names & identifiers

Preferred name: Ethyl 3-anilinobut-2-enoate
IUPAC: ethyl 3-anilinobut-2-enoate
English name: Ethyl 3-anilinobut-2-enoate
Molecular formula: C12H15NO2
Molecular weight: 205.25

Names & synonyms

ethyl 3-anilinobut-2-enoate3-Phenylamino-but-2-enoic acid ethyl ester(E)-ethyl 3-(phenylamino)but-2-enoateAI3-10029;NSC 8741CBDivE_005361orb1705686SCHEMBL1717228ethyl 3-phenylaminobut-2-enoateethyl-3-phenylaminobut-2-enoateNLGDIRPNWGZGLI-UHFFFAOYSA-NDTXSID20130064317469-23-7

Show more names

ETHYL 3-ANILINOCROTONATEAI310029AI3 10029AI3-10029Bifeprunox Impurity 6Ethyl-anilinocrotonate3-(phenylamino)but-2-enoateEthyl -(phenylamino)crotonateEthyl3-(phenylamino)but-2-enoate

Ethyl (2E)-3-anilino-2-butenoateAKOS024319083MB005813-ANILINOCROTONIC ACID ETHYL ESTERDB-054312ST50409382

Database identifiers

CAS: 6287-35-0
PubChem CID: 94928
DTXSID: DTXSID201300643

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 140 · 140-143 °C
Boiling point: 118 · 118-119°C 2mm
Density: 1.089 · 1.089±0.06 g/cm3(Predicted)
refractive index: 1.577 · 1.5770
Flash point: 118 · 118-119°C/2mm
pka: 0.55 · 0.55±0.70(Predicted)
BRN: 517336 · 517336
InChI: InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3
InChIKey: NLGDIRPNWGZGLI-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C=C(NC1=CC=CC=C1)C
CAS DataBase Reference: 6287 · 6287-35-0(CAS DataBase Reference)
Safety Statements: 24 · 24/25
HS Code: 2922210060 · 2922210060