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118419-93-5 molecular structure
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3-(2-chloropyridin-3-yl)prop-2-enoic acid

ChemBase ID: 297403
Molecular Formular: C8H6ClNO2
Molecular Mass: 183.59174
Monoisotopic Mass: 183.00870612
SMILES and InChIs

SMILES:
c1cc(c(nc1)Cl)/C=C/C(=O)O
Canonical SMILES:
OC(=O)/C=C/c1cccnc1Cl
InChI:
InChI=1S/C8H6ClNO2/c9-8-6(2-1-5-10-8)3-4-7(11)12/h1-5H,(H,11,12)
InChIKey:
PJLXTJJEXKSZAF-UHFFFAOYSA-N

Cite this record

CBID:297403 http://www.chembase.cn/molecule-297403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chloropyridin-3-yl)prop-2-enoic acid
IUPAC Traditional name
3-(2-chloropyridin-3-yl)prop-2-enoic acid
Synonyms
3-(2-Chloropyridin-3-yl)acrylic acid
3-(2-Chloro-3-pyridyl)acrylic acid
3-(2-氯-3-吡啶基)丙烯酸
CAS Number
118419-93-5
MDL Number
MFCD07781154
PubChem SID
180682934
PubChem CID
10921178

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 10921178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5058506  H Acceptors
H Donor LogD (pH = 5.5) -0.24931796 
LogD (pH = 7.4) -1.6328185  Log P 1.7426357 
Molar Refractivity 46.7691 cm3 Polarizability 17.287542 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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