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MFCD00173071 molecular structure
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4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

ChemBase ID: 40416
Molecular Formular: C13H9Cl2NO3
Molecular Mass: 298.12146
Monoisotopic Mass: 296.99594851
SMILES and InChIs

SMILES:
c1(cc(n(c1)C)C(=O)O)C(=O)c1c(cc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)C(=O)c1cn(c(c1)C(=O)O)C
InChI:
InChI=1S/C13H9Cl2NO3/c1-16-6-7(4-11(16)13(18)19)12(17)9-3-2-8(14)5-10(9)15/h2-6H,1H3,(H,18,19)
InChIKey:
BFXAECNYFBHUGT-UHFFFAOYSA-N

Cite this record

CBID:40416 http://www.chembase.cn/molecule-40416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
IUPAC Traditional name
4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carboxylic acid
Synonyms
4-(2,4-Dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
MDL Number
MFCD00173071
PubChem SID
162045179
PubChem CID
1483532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1483532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.380373  H Acceptors
H Donor LogD (pH = 5.5) 1.4155022 
LogD (pH = 7.4) 0.11403903  Log P 3.5218325 
Molar Refractivity 73.0323 cm3 Polarizability 27.647556 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 - 208 °C expand Show data source
206-208°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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