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67818-41-1 molecular structure
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1-(2-chloro-4-nitrophenyl)ethan-1-one

ChemBase ID: 293925
Molecular Formular: C8H6ClNO3
Molecular Mass: 199.59114
Monoisotopic Mass: 199.00362074
SMILES and InChIs

SMILES:
CC(=O)c1ccc([N+](=O)[O-])cc1Cl
Canonical SMILES:
CC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C8H6ClNO3/c1-5(11)7-3-2-6(10(12)13)4-8(7)9/h2-4H,1H3
InChIKey:
BRFBJVQQCATLSZ-UHFFFAOYSA-N

Cite this record

CBID:293925 http://www.chembase.cn/molecule-293925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-4-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(2-chloro-4-nitrophenyl)ethanone
Synonyms
1-(2-Chloro-4-nitrophenyl)ethanone
CAS Number
67818-41-1
MDL Number
MFCD00017340
PubChem SID
180679456
PubChem CID
314302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD49925 Please log in.
Data Source Data ID
PubChem 314302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.085755  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 17.9267 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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