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93951-78-1 molecular structure
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2-nitro(2H4)phenol

ChemBase ID: 134988
Molecular Formular: C6H5NO3
Molecular Mass: 139.1088
Monoisotopic Mass: 139.02694303
SMILES and InChIs

SMILES:
c1ccc(c(c1)[N+](=O)[O-])O
Canonical SMILES:
[O-][N+](=O)c1ccccc1O
InChI:
InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
InChIKey:
IQUPABOKLQSFBK-UHFFFAOYSA-N

Cite this record

CBID:134988 http://www.chembase.cn/molecule-134988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro(2H4)phenol
IUPAC Traditional name
2-nitro(2H4)phenol
Synonyms
2-Nitrophenol-3,4,5,6-d4
2-硝基苯酚-3,4,5,6-d4
CAS Number
93951-78-1
MDL Number
MFCD00142953
PubChem SID
162229263
24874812
PubChem CID
12208889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
616397 external link Add to cart Please log in.
Data Source Data ID
PubChem 12208889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.427523  H Acceptors
H Donor LogD (pH = 5.5) 1.5616366 
LogD (pH = 7.4) 0.62952983  Log P 1.6096647 
Molar Refractivity 35.3636 cm3 Polarizability 12.883523 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-45 °C(lit.) expand Show data source
Flash Point
102 °C expand Show data source
215.6 °F expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1663 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-52/53 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
RID/ADR
UN 1663 6.1/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 143.06 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6D4HNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 616397 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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