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136927-43-0 molecular structure
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2,2,2-trichloro-1-[1-(2,2-diethoxyethyl)-1H-pyrrol-2-yl]ethan-1-one

ChemBase ID: 803925
Molecular Formular: C12H16Cl3NO3
Molecular Mass: 328.61934
Monoisotopic Mass: 327.01957642
SMILES and InChIs

SMILES:
n1(c(ccc1)C(=O)C(Cl)(Cl)Cl)CC(OCC)OCC
Canonical SMILES:
CCOC(Cn1cccc1C(=O)C(Cl)(Cl)Cl)OCC
InChI:
InChI=1S/C12H16Cl3NO3/c1-3-18-10(19-4-2)8-16-7-5-6-9(16)11(17)12(13,14)15/h5-7,10H,3-4,8H2,1-2H3
InChIKey:
JEWBPPYQIWODOS-UHFFFAOYSA-N

Cite this record

CBID:803925 http://www.chembase.cn/molecule-803925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloro-1-[1-(2,2-diethoxyethyl)-1H-pyrrol-2-yl]ethan-1-one
IUPAC Traditional name
2,2,2-trichloro-1-[1-(2,2-diethoxyethyl)pyrrol-2-yl]ethanone
Synonyms
1-(2,2-DIETHOXYETHYL)-2-TRICHLOROACETYLPYRROLE
CAS Number
136927-43-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20677 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4523861  LogD (pH = 7.4) 3.4523861 
Log P 3.4523861  Molar Refractivity 77.8302 cm3
Polarizability 29.829771 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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