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708-40-7 molecular structure
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1-(6-chloro-1H-indazol-1-yl)ethan-1-one

ChemBase ID: 90132
Molecular Formular: C9H7ClN2O
Molecular Mass: 194.61768
Monoisotopic Mass: 194.02469053
SMILES and InChIs

SMILES:
n1(ncc2ccc(cc12)Cl)C(=O)C
Canonical SMILES:
Clc1ccc2c(c1)n(nc2)C(=O)C
InChI:
InChI=1S/C9H7ClN2O/c1-6(13)12-9-4-8(10)3-2-7(9)5-11-12/h2-5H,1H3
InChIKey:
PBUGDGXAYHVXBR-UHFFFAOYSA-N

Cite this record

CBID:90132 http://www.chembase.cn/molecule-90132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-chloro-1H-indazol-1-yl)ethan-1-one
IUPAC Traditional name
1-(6-chloroindazol-1-yl)ethanone
Synonyms
1-(6-Chloro-1H-indazol-1-yl)ethan-1-one
2-(6-Chloro-1H-indazol-1-yl)-2-oxoethane
1-Acetyl-6-chloro-1H-indazole
CAS Number
708-40-7
MDL Number
MFCD09878373
PubChem SID
162076987
PubChem CID
12639180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59367 external link Add to cart Please log in.
Data Source Data ID
PubChem 12639180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.987543  H Acceptors
H Donor LogD (pH = 5.5) 1.2201614 
LogD (pH = 7.4) 1.2201614  Log P 1.2201614 
Molar Refractivity 50.1482 cm3 Polarizability 20.253195 Å3
Polar Surface Area 34.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
90-92°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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