Ethyl 3-(4-aminophenyl)acrylate

HCID 97826

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Basic information

CAS: 5048-82-8
Standard SMILES: CCOC(=O)C=Cc1ccc(N)cc1
InChIKey: NRPMBSHHBFFYBF-UHFFFAOYSA-N
Molecular formula: C11H13NO2
Average molar mass: 191.23 g/mol
Monoisotopic mass: 191.09462866

Names & identifiers

Preferred name: Ethyl 3-(4-aminophenyl)acrylate
IUPAC: ethyl 3-(4-aminophenyl)prop-2-enoate
English name: Ethyl 4-aminocinnamate
Molecular formula: C11H13NO2
Molecular weight: 191.23

Names & synonyms

Ethyl 3-(4-aminophenyl)acrylateETHYL-4-AMINOCINNAMATEethyl (E)-3-(4-aminophenyl)acrylateEthyl-p-amino-cinnamateEnamine_0005824-AMINOETHYLCINNAMATEp-amino cinnamic ethyl esterSCHEMBL772519NRPMBSHHBFFYBF-UHFFFAOYSA-N4-(ethoxycarbonylvinylene)-anilineYHA19525DB-014799

Show more names

Ethyl 4-aminocinnamaEthyl 4-aminocinmateETHYL P-AMINOCINNAMATEETHYL 4-AMINOCINNAMATEEthyl 3-(4-aminophenyl)Ethyl4-aminocinnamate,97%Ethyl 4-aminocinnamate 97%4-AMINOCINNAMIC ACID ETHYL ESTER

3-(4-aminophenyl)propenoic acid ethyl ester

Database identifiers

CAS: 5048-82-8
PubChem CID: 97826
DTXSID: DTXSID1063691

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 70 · 70-74 °C (lit.)
Boiling point: 347 · 347.0±25.0 °C(Predicted)
Density: 1.13 · 1.130±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 2.89 · 2.89±0.10(Predicted)
Appearance: Yellow to orange Solid
BRN: 2803541 · 2803541
InChI: 1S/C11H13NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2,12H2,1H3/b8-5+
InChIKey: NRPMBSHHBFFYBF-VMPITWQZSA-N
SMILES: [H]\C(=C(\[H])c1ccc(N)cc1)C(=O)OCC
CAS DataBase Reference: 5048 · 5048-82-8(CAS DataBase Reference)
FDA UNII: 61 E38U5S1 · E61E38U5S1
NIST Chemistry Reference: Ethyl p-aminocinnamate(5048-82-8)
EPA Substance Registry System: 2 · 2-Propenoic acid, 3-(4-aminophenyl)-, ethyl ester (5048-82-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3