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41510-16-1 molecular structure
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1-(6-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-one

ChemBase ID: 25086
Molecular Formular: C9H7ClN2O
Molecular Mass: 194.61768
Monoisotopic Mass: 194.02469053
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cc(cc2)Cl)C(=O)C
Canonical SMILES:
Clc1ccc2c(c1)[nH]c(n2)C(=O)C
InChI:
InChI=1S/C9H7ClN2O/c1-5(13)9-11-7-3-2-6(10)4-8(7)12-9/h2-4H,1H3,(H,11,12)
InChIKey:
WKFDOUULOOHNCG-UHFFFAOYSA-N

Cite this record

CBID:25086 http://www.chembase.cn/molecule-25086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-one
IUPAC Traditional name
1-(5-chloro-3H-1,3-benzodiazol-2-yl)ethanone
Synonyms
1-(6-chloro-1H-1,3-benzodiazol-2-yl)ethan-1-one
1-(6-Chloro-1H-benzimidazol-2-yl)ethanone
CAS Number
41510-16-1
MDL Number
MFCD08691510
MFCD09261493
PubChem SID
160988393
PubChem CID
16767404

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.679752  H Acceptors
H Donor LogD (pH = 5.5) 1.7967763 
LogD (pH = 7.4) 1.7792784  Log P 1.7987411 
Molar Refractivity 49.6533 cm3 Polarizability 20.257824 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 175°C expand Show data source
Hydrophobicity(logP)
2.578 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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