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5081-36-7 molecular structure
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3-methoxy-4-nitrobenzoic acid

ChemBase ID: 67157
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)[N+](=O)[O-])OC)O
Canonical SMILES:
COc1cc(ccc1[N+](=O)[O-])C(=O)O
InChI:
InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey:
PWURRRRGLCVBMX-UHFFFAOYSA-N

Cite this record

CBID:67157 http://www.chembase.cn/molecule-67157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-nitrobenzoic acid
IUPAC Traditional name
3-methoxy-4-nitrobenzoic acid
Synonyms
4-Nitro-m-anisic acid
3-Methoxy-4-nitrobenzoic acid
3-Methoxy-4-nitrobenzoic acid
3-甲氧基-4-硝基苯甲酸
CAS Number
5081-36-7
EC Number
225-793-2
MDL Number
MFCD00007353
Beilstein Number
2696042
PubChem SID
162032893
24851107
PubChem CID
78764

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -2.0506642  Log P 1.4131416 
Molar Refractivity 46.0979 cm3 Polarizability 17.21995 Å3
Polar Surface Area 89.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.0834544 
H Acceptors H Donor
LogD (pH = 5.5) -0.97280735 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231-235°C expand Show data source
233-235 °C(lit.) expand Show data source
233-235°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
CH3OC6H3(NO2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 184306 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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