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61873-93-6 molecular structure
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methyl 2-(4-hydroxy-3-nitrophenyl)acetate

ChemBase ID: 40901
Molecular Formular: C9H9NO5
Molecular Mass: 211.17146
Monoisotopic Mass: 211.04807239
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC(=O)OC)O)[N+](=O)[O-]
Canonical SMILES:
COC(=O)Cc1ccc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C9H9NO5/c1-15-9(12)5-6-2-3-8(11)7(4-6)10(13)14/h2-4,11H,5H2,1H3
InChIKey:
SPCRIUSIYZYZKN-UHFFFAOYSA-N

Cite this record

CBID:40901 http://www.chembase.cn/molecule-40901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-hydroxy-3-nitrophenyl)acetate
IUPAC Traditional name
methyl 2-(4-hydroxy-3-nitrophenyl)acetate
Synonyms
4-(2-Methoxy-2-oxoethyl)-2-nitrophenol
Methyl (4-hydroxy-3-nitrophenyl)acetate 95%
Methyl 2-(4-hydroxy-3-nitrophenyl)acetate
CAS Number
61873-93-6
MDL Number
MFCD04125034
PubChem SID
162045664
PubChem CID
1473109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1473109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3861103  H Acceptors
H Donor LogD (pH = 5.5) 1.3407624 
LogD (pH = 7.4) 0.37930483  Log P 1.393307 
Molar Refractivity 51.4403 cm3 Polarizability 19.221102 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
65 - 67 °C expand Show data source
65-67°C expand Show data source
Storage Warning
Harmful expand Show data source
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
>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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