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305851-04-1 molecular structure
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1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-2-one

ChemBase ID: 64795
Molecular Formular: C9H8ClN3O
Molecular Mass: 209.63232
Monoisotopic Mass: 209.03558957
SMILES and InChIs

SMILES:
c1ccc2c(c1)n(nn2)CC(=O)CCl
Canonical SMILES:
ClCC(=O)Cn1nnc2c1cccc2
InChI:
InChI=1S/C9H8ClN3O/c10-5-7(14)6-13-9-4-2-1-3-8(9)11-12-13/h1-4H,5-6H2
InChIKey:
INRLHOWDOGFXJJ-UHFFFAOYSA-N

Cite this record

CBID:64795 http://www.chembase.cn/molecule-64795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-1,2,3-benzotriazol-1-yl)-3-chloropropan-2-one
IUPAC Traditional name
1-(1,2,3-benzotriazol-1-yl)-3-chloropropan-2-one
Synonyms
1-Benzotriazol-1-yl-3-chloropropan-2-one
CAS Number
305851-04-1
MDL Number
MFCD01823137
PubChem SID
162030534
PubChem CID
3442837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3442837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.682364  H Acceptors
H Donor LogD (pH = 5.5) 1.769907 
LogD (pH = 7.4) 1.7699108  Log P 1.7699109 
Molar Refractivity 63.663 cm3 Polarizability 21.194519 Å3
Polar Surface Area 47.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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