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33844-21-2 molecular structure
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4-methoxy-2-nitrobenzoic acid

ChemBase ID: 75777
Molecular Formular: C8H7NO5
Molecular Mass: 197.14488
Monoisotopic Mass: 197.03242233
SMILES and InChIs

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

Cite this record

CBID:75777 http://www.chembase.cn/molecule-75777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2-nitrobenzoic acid
IUPAC Traditional name
4-methoxy-2-nitrobenzoic acid
Synonyms
2-Nitro-4-methoxybenzoic acid
4-Carboxy-3-nitroanisole
2-Nitro-p-anisic acid
4-Methoxy-2-nitrobenzoic acid
4-Methoxy-2-nitrobenzoic acid
4-甲氧基-2-硝基苯甲酸
CAS Number
33844-21-2
MDL Number
MFCD04972109
PubChem SID
24882970
162040695
PubChem CID
288657

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.984377  H Acceptors
H Donor LogD (pH = 5.5) -1.808451 
LogD (pH = 7.4) -2.1107194  Log P 1.4131416 
Molar Refractivity 46.0979 cm3 Polarizability 17.220304 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
196.5-200.5 °C(lit.) expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% 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 - 638722 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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