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704-14-3 molecular structure
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5-methoxy-2-nitrophenol

ChemBase ID: 58460
Molecular Formular: C7H7NO4
Molecular Mass: 169.13478
Monoisotopic Mass: 169.03750771
SMILES and InChIs

SMILES:
c1cc(cc(c1[N+](=O)[O-])O)OC
Canonical SMILES:
COc1ccc(c(c1)O)[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3
InChIKey:
NRTULWPODYLFOJ-UHFFFAOYSA-N

Cite this record

CBID:58460 http://www.chembase.cn/molecule-58460.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-nitrophenol
IUPAC Traditional name
5-methoxy-2-nitrophenol
Synonyms
5-Methoxy-2-nitrophenol
5-Methoxy-2-nitrophenol
2-Hydroxy-4-methoxynitrobenzene
3-Hydroxy-4-nitrotoluene
5-甲氧基-2-硝基苯酚
CAS Number
704-14-3
MDL Number
MFCD00100932
PubChem SID
162063223
24866058
PubChem CID
219635

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.545248  H Acceptors
H Donor LogD (pH = 5.5) 1.4148991 
LogD (pH = 7.4) 0.5692105  Log P 1.4519935 
Molar Refractivity 40.8226 cm3 Polarizability 15.419154 Å3
Polar Surface Area 72.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-94 °C(lit.) expand Show data source
92-94°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Linear Formula
CH3OC6H3(NO2)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 416096 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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