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1197-12-2 molecular structure
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methyl 4,5-dichloro-1H-pyrrole-2-carboxylate

ChemBase ID: 45228
Molecular Formular: C6H5Cl2NO2
Molecular Mass: 194.0154
Monoisotopic Mass: 192.96973377
SMILES and InChIs

SMILES:
c1([nH]c(c(c1)Cl)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1[nH]c(c(c1)Cl)Cl
InChI:
InChI=1S/C6H5Cl2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3
InChIKey:
QDFVSOPGBXZRSC-UHFFFAOYSA-N

Cite this record

CBID:45228 http://www.chembase.cn/molecule-45228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
IUPAC Traditional name
methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
Synonyms
Methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
CAS Number
1197-12-2
MDL Number
MFCD13193111
PubChem SID
162049991
PubChem CID
11615336

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11615336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.393248  H Acceptors
H Donor LogD (pH = 5.5) 1.8992211 
LogD (pH = 7.4) 1.8630687  Log P 1.899708 
Molar Refractivity 42.3303 cm3 Polarizability 16.450378 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163 - 164 °C expand Show data source
163-164°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
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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