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32580-41-9 molecular structure
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1-(2-amino-5-nitrophenyl)ethan-1-one

ChemBase ID: 52903
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)C)N)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)C(=O)C)N
InChI:
InChI=1S/C8H8N2O3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,9H2,1H3
InChIKey:
WYSBWHYLQMVOOL-UHFFFAOYSA-N

Cite this record

CBID:52903 http://www.chembase.cn/molecule-52903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-amino-5-nitrophenyl)ethan-1-one
IUPAC Traditional name
1-(2-amino-5-nitrophenyl)ethanone
Synonyms
1-(2-Amino-5-nitrophenyl)ethanone
1-(2-amino-5-nitrophenyl)ethan-1-one
CAS Number
32580-41-9
MDL Number
MFCD00034019
PubChem SID
162057666
PubChem CID
11252333

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.708121  H Acceptors
H Donor LogD (pH = 5.5) 1.2919507 
LogD (pH = 7.4) 1.2919515  Log P 1.2919515 
Molar Refractivity 47.4817 cm3 Polarizability 17.128574 Å3
Polar Surface Area 86.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144 - 146°C expand Show data source
Hydrophobicity(logP)
1.584 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
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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