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84228-93-3 molecular structure
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(2E)-3-(pyridin-4-yl)prop-2-enoic acid

ChemBase ID: 58685
Molecular Formular: C8H7NO2
Molecular Mass: 149.14668
Monoisotopic Mass: 149.04767847
SMILES and InChIs

SMILES:
c1cc(ccn1)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1ccncc1
InChI:
InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+
InChIKey:
SSAYTINUCCRGDR-OWOJBTEDSA-N

Cite this record

CBID:58685 http://www.chembase.cn/molecule-58685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(pyridin-4-yl)prop-2-enoic acid
3-(pyridin-4-yl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(pyridin-4-yl)prop-2-enoic acid
3-(pyridin-4-yl)prop-2-enoic acid
Synonyms
(2E)-3-Pyridin-4-ylacrylic acid
3-(Pyridin-4-yl)acrylic acid 97%
(E)-3-(pyridin-4-yl)acrylic acid
3-(4-Pyridine)acrylic acid
trans-3-(4-Pyridyl)acrylic acid
3-(4-Pyridyl)acrylic acid
反-3-(4-吡啶基)烯丙酸
CAS Number
84228-93-3
5337-79-1
EC Number
226-265-4
MDL Number
MFCD00040746
Beilstein Number
1719967
PubChem SID
162063448
PubChem CID
736782

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4756727  H Acceptors
H Donor LogD (pH = 5.5) -0.5258379 
LogD (pH = 7.4) -2.059721  Log P -0.14406392 
Molar Refractivity 40.903 cm3 Polarizability 15.301681 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
264 - 266°C expand Show data source
276-280°C expand Show data source
296(dec.)°C expand Show data source
Hydrophobicity(logP)
0.742 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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