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104830-08-2 molecular structure
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ethyl 3-(2-chloropyridin-3-yl)prop-2-enoate

ChemBase ID: 16262
Molecular Formular: C10H10ClNO2
Molecular Mass: 211.6449
Monoisotopic Mass: 211.04000625
SMILES and InChIs

SMILES:
c1cnc(c(c1)/C=C/C(=O)OCC)Cl
Canonical SMILES:
CCOC(=O)/C=C/c1cccnc1Cl
InChI:
InChI=1S/C10H10ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-7H,2H2,1H3/b6-5+
InChIKey:
AXJQCHYUAHBXAK-AATRIKPKSA-N

Cite this record

CBID:16262 http://www.chembase.cn/molecule-16262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-chloropyridin-3-yl)prop-2-enoate
ethyl (2E)-3-(2-chloropyridin-3-yl)prop-2-enoate
IUPAC Traditional name
ethyl 3-(2-chloropyridin-3-yl)prop-2-enoate
ethyl (2E)-3-(2-chloropyridin-3-yl)prop-2-enoate
Synonyms
3-(2-Chloro-pyridin-3-yl)-acrylic acid ethyl ester
3-(2-Chloro-3-pyridyl)acrylic acid ethyl ester
Ethyl 3-(2-chloro-3-pyridyl)acrylate
3-(2-Chloro-pyridin-3-yl)-acrylic acid ethyl ester
3-(2-氯-3-吡啶基)丙烯酸乙酯
CAS Number
104830-08-2
MDL Number
MFCD05663505
PubChem SID
160979569
PubChem CID
10798563

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4786575  LogD (pH = 7.4) 2.4786708 
Log P 2.478671  Molar Refractivity 56.2868 cm3
Polarizability 21.19022 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57.6-59.0°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Empirical Formula (Hill Notation)
C10H10ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000261 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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