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6082-87-7 molecular structure
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2-(4-nitrophenoxy)benzoic acid

ChemBase ID: 41211
Molecular Formular: C13H9NO5
Molecular Mass: 259.21426
Monoisotopic Mass: 259.04807239
SMILES and InChIs

SMILES:
c1(C(=O)O)c(Oc2ccc(cc2)[N+](=O)[O-])cccc1
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)Oc1ccccc1C(=O)O
InChI:
InChI=1S/C13H9NO5/c15-13(16)11-3-1-2-4-12(11)19-10-7-5-9(6-8-10)14(17)18/h1-8H,(H,15,16)
InChIKey:
LZYVYVIQKXALAF-UHFFFAOYSA-N

Cite this record

CBID:41211 http://www.chembase.cn/molecule-41211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-nitrophenoxy)benzoic acid
IUPAC Traditional name
2-(4-nitrophenoxy)benzoic acid
Synonyms
2-(4-Nitrophenoxy)benzenecarboxylic acid
CAS Number
6082-87-7
MDL Number
MFCD01002507
PubChem SID
162045974
PubChem CID
458969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 458969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.598524  H Acceptors
H Donor LogD (pH = 5.5) 1.1743186 
LogD (pH = 7.4) -0.27245393  Log P 3.0711 
Molar Refractivity 66.8797 cm3 Polarizability 24.90619 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
154 - 157 °C expand Show data source
154-157°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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