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23082-50-0 molecular structure
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1-(2-chloro-5-nitrophenyl)ethan-1-one

ChemBase ID: 796818
Molecular Formular: C8H6ClNO3
Molecular Mass: 199.59114
Monoisotopic Mass: 199.00362074
SMILES and InChIs

SMILES:
C(=O)(C)c1c(ccc(c1)[N+](=O)[O-])Cl
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)C(=O)C)Cl
InChI:
InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
InChIKey:
PNXVQYABDFYOFY-UHFFFAOYSA-N

Cite this record

CBID:796818 http://www.chembase.cn/molecule-796818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-5-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(2-chloro-5-nitrophenyl)ethanone
Synonyms
1-(2-Chloro-5-nitrophenyl)ethanone
CAS Number
23082-50-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4468 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4468 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.08881  H Acceptors
H Donor LogD (pH = 5.5) 2.074922 
LogD (pH = 7.4) 2.074922  Log P 2.074922 
Molar Refractivity 47.5861 cm3 Polarizability 17.927176 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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