ethyl 3-(4-aminophenyl)prop-2-enoate

• ChemBase ID: 75388
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O(C(=O)/C=C/c1ccc(cc1)N)CC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)N
• InChI: InChI=1S/C11H13NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2,12H2,1H3
• InChIKey: NRPMBSHHBFFYBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-aminophenyl)prop-2-enoate; ethyl (2E)-3-(4-aminophenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(4-aminophenyl)prop-2-enoate; ethyl (2E)-3-(4-aminophenyl)prop-2-enoate
• Synonyms: Ethyl 4-aminocinnamate; Ethyl 4-aminocinnamate; 4-Aminocinnamic acid ethyl ester; ethyl (2E)-3-(4-aminophenyl)acrylate; 4-氨基肉桂酸乙酯

Database IDs

• CAS Number: 5048-82-8
• EC Number: 225-747-1
• MDL Number: MFCD00017116
• Beilstein Number: 2803541
• PubChem SID: 24880872; 162040306
• PubChem CID: 736317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0311718
• LogD (pH = 7.4): 2.0430422
• Log P: 2.0431957
• Molar Refractivity: 57.278 cm^3
• Polarizability: 21.268291 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.); 70-74°C; 72 - 74°C; 72-74°C
• Hydrophobicity(logP): 1.767

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: H2NC6H4CH=CHCO2C2H5

DETAILS

Sigma Aldrich - 576654

Packaging
5, 25 g in glass bottle