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23694-02-2 molecular structure
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2-chloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

ChemBase ID: 17908
Molecular Formular: C7H8ClNO
Molecular Mass: 157.59752
Monoisotopic Mass: 157.02944156
SMILES and InChIs

SMILES:
c1(n(ccc1)C)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1cccn1C
InChI:
InChI=1S/C7H8ClNO/c1-9-4-2-3-6(9)7(10)5-8/h2-4H,5H2,1H3
InChIKey:
XOKIPANBKVPEEZ-UHFFFAOYSA-N

Cite this record

CBID:17908 http://www.chembase.cn/molecule-17908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(1-methylpyrrol-2-yl)ethanone
Synonyms
2-Chloro-1-(1-methyl-1H-pyrrol-2-yl)-ethanone
2-chloro-1-(1-methyl-1H-pyrrol-2-yl)ethanone
CAS Number
23694-02-2
MDL Number
MFCD06357821
PubChem SID
160981215
PubChem CID
2512404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2512404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.898192  H Acceptors
H Donor LogD (pH = 5.5) 1.2917985 
LogD (pH = 7.4) 1.2917985  Log P 1.2917985 
Molar Refractivity 40.747 cm3 Polarizability 15.387589 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44 - 46°C expand Show data source
Hydrophobicity(logP)
0.949 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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