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10514-62-2 molecular structure
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2-methyl-2-(2-nitrophenoxy)propanoic acid

ChemBase ID: 25731
Molecular Formular: C10H11NO5
Molecular Mass: 225.19804
Monoisotopic Mass: 225.06372246
SMILES and InChIs

SMILES:
[N+](=O)(c1c(OC(C(=O)O)(C)C)cccc1)[O-]
Canonical SMILES:
OC(=O)C(Oc1ccccc1[N+](=O)[O-])(C)C
InChI:
InChI=1S/C10H11NO5/c1-10(2,9(12)13)16-8-6-4-3-5-7(8)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKey:
ONPMYXAEDVOABR-UHFFFAOYSA-N

Cite this record

CBID:25731 http://www.chembase.cn/molecule-25731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-(2-nitrophenoxy)propanoic acid
IUPAC Traditional name
2-methyl-2-(2-nitrophenoxy)propanoic acid
Synonyms
2-Methyl-2-(2-nitrophenoxy)propanoic acid
CAS Number
10514-62-2
MDL Number
MFCD01695521
PubChem SID
160989038
PubChem CID
165884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 165884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7643762  H Acceptors
H Donor LogD (pH = 5.5) -0.31153235 
LogD (pH = 7.4) -1.2495792  Log P 2.2350721 
Molar Refractivity 54.1335 cm3 Polarizability 20.872637 Å3
Polar Surface Area 89.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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