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5048-82-8 molecular structure
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ethyl 3-(4-aminophenyl)prop-2-enoate

ChemBase ID: 75388
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

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

Cite this record

CBID:75388 http://www.chembase.cn/molecule-75388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
5048-82-8
EC Number
225-747-1
MDL Number
MFCD00017116
Beilstein Number
2803541
PubChem SID
162040306
24880872
PubChem CID
736317

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0311718  LogD (pH = 7.4) 2.0430422 
Log P 2.0431957  Molar Refractivity 57.278 cm3
Polarizability 21.268291 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
70-74 °C(lit.) expand Show data source
70-74°C expand Show data source
72 - 74°C expand Show data source
72-74°C expand Show data source
Hydrophobicity(logP)
1.767 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
H2NC6H4CH=CHCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 576654 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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