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40751-89-1 molecular structure
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2-methoxy-5-nitrobenzoic acid

ChemBase ID: 249831
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(C(=O)O)c(cc1)OC)[O-]
Canonical SMILES:
COc1ccc(cc1C(=O)O)[N+](=O)[O-]
InChI:
InChI=1S/C8H7NO5/c1-14-7-3-2-5(9(12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
CVZUPRDSNNBZLH-UHFFFAOYSA-N

Cite this record

CBID:249831 http://www.chembase.cn/molecule-249831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-nitrobenzoic acid
IUPAC Traditional name
2-methoxy-5-nitrobenzoic acid
Synonyms
2-methoxy-5-nitrobenzoic acid
2-Methoxy-5-nitrobenzoic acid
2-甲氧基-5-硝基苯甲酸
CAS Number
40751-89-1
MDL Number
MFCD00527902
PubChem SID
164305741
PubChem CID
284163

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1060646  H Acceptors
H Donor LogD (pH = 5.5) -0.9518664 
LogD (pH = 7.4) -2.04742  Log P 1.4131416 
Molar Refractivity 46.0979 cm3 Polarizability 17.218418 Å3
Polar Surface Area 89.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155-158°C expand Show data source
158 - 160°C expand Show data source
Hydrophobicity(logP)
1.557 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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