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93951-79-2 molecular structure
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4-nitro(2H4)phenol

ChemBase ID: 149195
Molecular Formular: C6H5NO3
Molecular Mass: 139.1088
Monoisotopic Mass: 139.02694303
SMILES and InChIs

SMILES:
c1cc(ccc1[N+](=O)[O-])O
Canonical SMILES:
Oc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChIKey:
BTJIUGUIPKRLHP-UHFFFAOYSA-N

Cite this record

CBID:149195 http://www.chembase.cn/molecule-149195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitro(2H4)phenol
IUPAC Traditional name
4-nitro(2H4)phenol
Synonyms
4-Nitrophenol-2,3,5,6-d4
4-硝基苯酚-2,3,5,6-d4
CAS Number
93951-79-2
MDL Number
MFCD00143352
PubChem SID
162243363
24872668
PubChem CID
15554730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491608 external link Add to cart Please log in.
Data Source Data ID
PubChem 15554730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 12.885537 Å3 Polar Surface Area 66.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 7.0354104  H Acceptors
H Donor LogD (pH = 5.5) 1.5972804 
LogD (pH = 7.4) 1.0964775  Log P 1.6096647 
Molar Refractivity 35.3636 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-115 °C(lit.) expand Show data source
Flash Point
169 °C expand Show data source
336.2 °F expand Show data source
Mass Shift
M+4 expand Show data source
UN Number
1663 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H332 expand Show data source
GHS Precautionary statements
P280-P301 + P310 expand Show data source
RID/ADR
UN 1663 6.1/PG 3 expand Show data source
Purity
98% (CP) 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
Linear Formula
O2NC6D4OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491608 external link
Packaging
250 mg in glass bottle
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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