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5461-32-5 molecular structure
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3-(2-nitrophenyl)-2-oxopropanoic acid

ChemBase ID: 110808
Molecular Formular: C9H7NO5
Molecular Mass: 209.15558
Monoisotopic Mass: 209.03242233
SMILES and InChIs

SMILES:
OC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
Canonical SMILES:
OC(=O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)
InChIKey:
CGCWRLDEYHZQCW-UHFFFAOYSA-N

Cite this record

CBID:110808 http://www.chembase.cn/molecule-110808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-nitrophenyl)-2-oxopropanoic acid
IUPAC Traditional name
3-(2-nitrophenyl)-2-oxopropanoic acid
Synonyms
2-Nitrophenylpyruvic acid
o-NITROPHENYLPYRUVIC ACID
2-硝基苯基丙酮酸
CAS Number
5461-32-5
EC Number
226-746-9
MDL Number
MFCD00007191
PubChem SID
24897557
162103219
PubChem CID
79583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1555512  H Acceptors
H Donor LogD (pH = 5.5) -1.2864126 
LogD (pH = 7.4) -1.6809896  Log P 1.8401979 
Molar Refractivity 50.0363 cm3 Polarizability 18.46799 Å3
Polar Surface Area 100.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-120 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4CH2COCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N22401 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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