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93202-41-6 molecular structure
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5-(2-chloroacetyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 19330
Molecular Formular: C9H7ClN2O2
Molecular Mass: 210.61708
Monoisotopic Mass: 210.01960515
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c([nH]1)ccc(c2)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
InChI:
InChI=1S/C9H7ClN2O2/c10-4-8(13)5-1-2-6-7(3-5)12-9(14)11-6/h1-3H,4H2,(H2,11,12,14)
InChIKey:
XVJCMNPIXOVPIA-UHFFFAOYSA-N

Cite this record

CBID:19330 http://www.chembase.cn/molecule-19330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chloroacetyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-(2-chloroacetyl)-1,3-dihydro-1,3-benzodiazol-2-one
Synonyms
5-(2-Chloro-acetyl)-1,3-dihydro-benzoimidazol-2-one
5-(2-chloroacetyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CAS Number
93202-41-6
MDL Number
MFCD04624846
PubChem SID
160982637
PubChem CID
2402659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2402659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.519254  H Acceptors
H Donor LogD (pH = 5.5) 1.2404007 
LogD (pH = 7.4) 1.2403976  Log P 1.2404007 
Molar Refractivity 55.1508 cm3 Polarizability 19.408955 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.314 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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