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41833-13-0 molecular structure
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4-(hydroxymethyl)-2-nitrophenol

ChemBase ID: 6698
Molecular Formular: C7H7NO4
Molecular Mass: 169.13478
Monoisotopic Mass: 169.03750771
SMILES and InChIs

SMILES:
c1c(cc(c(c1)O)[N+](=O)[O-])CO
Canonical SMILES:
OCc1ccc(c(c1)[N+](=O)[O-])O
InChI:
InChI=1S/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2
InChIKey:
IMLGJYRKLCMJPI-UHFFFAOYSA-N

Cite this record

CBID:6698 http://www.chembase.cn/molecule-6698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)-2-nitrophenol
IUPAC Traditional name
4-(hydroxymethyl)-2-nitrophenol
Synonyms
4-Hydroxy-3-nitrobenzyl alcohol
CAS Number
41833-13-0
MDL Number
MFCD00024249
PubChem SID
160970005
PubChem CID
142550

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
001466 external link Add to cart Please log in.
Data Source Data ID
PubChem 142550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.36456  H Acceptors
H Donor LogD (pH = 5.5) 0.787265 
LogD (pH = 7.4) -0.1892963  Log P 0.8423149 
Molar Refractivity 42.1795 cm3 Polarizability 15.361548 Å3
Polar Surface Area 86.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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