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874523-84-9 molecular structure
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2-(benzyloxy)-5-nitrobenzoic acid

ChemBase ID: 45029
Molecular Formular: C14H11NO5
Molecular Mass: 273.24084
Monoisotopic Mass: 273.06372246
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)c(OCc2ccccc2)cc1)[O-]
Canonical SMILES:
OC(=O)c1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C14H11NO5/c16-14(17)12-8-11(15(18)19)6-7-13(12)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey:
TWTZZVAECIFSEO-UHFFFAOYSA-N

Cite this record

CBID:45029 http://www.chembase.cn/molecule-45029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-5-nitrobenzoic acid
IUPAC Traditional name
2-(benzyloxy)-5-nitrobenzoic acid
Synonyms
2-(Benzyloxy)-5-nitrobenzenecarboxylic acid
4-(Benzyloxy)-3-carboxynitrobenzene
2-(Benzyloxy)-5-nitrobenzoic acid
CAS Number
874523-84-9
MDL Number
MFCD00527903
PubChem SID
162049792
PubChem CID
820631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 820631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2964864  H Acceptors
H Donor LogD (pH = 5.5) 0.9514255 
LogD (pH = 7.4) -0.2892279  Log P 3.1376147 
Molar Refractivity 71.7147 cm3 Polarizability 26.677252 Å3
Polar Surface Area 92.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
167 - 169 °C expand Show data source
167-169°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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