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MFCD00141858 molecular structure
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2-[1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-carbonyl]benzoic acid

ChemBase ID: 40730
Molecular Formular: C15H10Cl3NO4
Molecular Mass: 374.6032
Monoisotopic Mass: 372.96754085
SMILES and InChIs

SMILES:
c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)C(=O)c1c(C(=O)O)cccc1)C
Canonical SMILES:
Cn1cc(cc1C(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23)
InChIKey:
RWIRDVCDERGSSD-UHFFFAOYSA-N

Cite this record

CBID:40730 http://www.chembase.cn/molecule-40730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-carbonyl]benzoic acid
IUPAC Traditional name
2-[1-methyl-5-(trichloroacetyl)pyrrole-3-carbonyl]benzoic acid
Synonyms
2-{[1-Methyl-5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]carbonyl}benzenecarboxylic acid
MDL Number
MFCD00141858
PubChem SID
162045493
PubChem CID
2763612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4074364  H Acceptors
H Donor LogD (pH = 5.5) 1.5433178 
LogD (pH = 7.4) 0.22275497  Log P 3.623779 
Molar Refractivity 89.3401 cm3 Polarizability 33.249016 Å3
Polar Surface Area 76.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214 - 216 °C expand Show data source
214-216°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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