Home > Compound List > Compound details
551950-41-5 molecular structure
click picture or here to close

ethyl (2E)-3-(2-chloropyridin-4-yl)prop-2-enoate

ChemBase ID: 16265
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
c1cnc(cc1/C=C/C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)/C=C/c1ccnc(c1)Cl
InChI:
InChI=1S/C10H10ClNO2/c1-2-14-10(13)4-3-8-5-6-12-9(11)7-8/h3-7H,2H2,1H3/b4-3+
InChIKey:
CVPOUFVXENKYKW-ONEGZZNKSA-N

Cite this record

CBID:16265 http://www.chembase.cn/molecule-16265.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-3-(2-chloropyridin-4-yl)prop-2-enoate
IUPAC Traditional name
ethyl (2E)-3-(2-chloropyridin-4-yl)prop-2-enoate
Synonyms
3-(2-Chloro-pyridin-4-yl)-acrylic acid ethyl ester
CAS Number
551950-41-5
MDL Number
MFCD05663506
PubChem SID
160979572
PubChem CID
17750165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018222 external link Add to cart Please log in.
Data Source Data ID
PubChem 17750165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4786522  LogD (pH = 7.4) 2.4786708 
Log P 2.478671  Molar Refractivity 56.2868 cm3
Polarizability 21.184448 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
63.9-64.8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle