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100-02-7 molecular structure
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4-nitrophenol

ChemBase ID: 4001
Molecular Formular: C6H5NO3
Molecular Mass: 139.1088
Monoisotopic Mass: 139.02694303
SMILES and InChIs

SMILES:
Oc1ccc(cc1)[N+](=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:4001 http://www.chembase.cn/molecule-4001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-nitrophenol
IUPAC Traditional name
p-nitrophenol
p-nitrofenol
Synonyms
P-Nitrophenol
4-Nitrophenol
p-Nitrophenol
para-Nitrophenol
4-Hydroxynitrobenzene
PNP
4-Nitrophenol
4-Nitrophenol
p-Nitrophenol solution
4-Nitrophenol solution
1-Hydroxy-4-nitrobenzene
4-Hydroxy-1-nitrobenzene
NSC 1317
Niphen
p-Hydroxynitrobenzene
p-Nitrophenol
对硝基苯酚
4-硝基苯酚
对硝基苯酚 溶液
4-硝基苯酚 溶液
CAS Number
100-02-7
EC Number
200-659-6
202-811-7
231-791-2
MDL Number
MFCD00007331
Beilstein Number
1281877
Merck Index
146621
PubChem SID
24897836
46507119
24872228
24846675
24861973
24854474
160967436
24872083
24864929
24886584
PubChem CID
980
CHEBI ID
16836
CHEMBL
14130
Chemspider ID
955
DrugBank ID
DB04417
KEGG ID
C00870
Unique Ingredient Identifier
Y92ZL45L4R
Wikipedia Title
4-Nitrophenol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 7.074967  H Acceptors
H Donor LogD (pH = 5.5) 1.5983438 
LogD (pH = 7.4) 1.1230433  Log P 1.6096647 
Molar Refractivity 34.3594 cm3 Polarizability 12.857846 Å3
Polar Surface Area 63.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.93  LOG S -1.59 
Solubility (Water) 3.60e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
10 g/L (15 °C)
11.6 g/L (20 °C)
16 g/L (25 °C) in water
expand Show data source
DMSO expand Show data source
Freely soluble in alcohol, chloroform, ether expand Show data source
Methanol expand Show data source
Apperance
Colorless or yellow pillars expand Show data source
Off-White to Pale Yellow Solid expand Show data source
Melting Point
109-114 °C expand Show data source
110-115 °C(lit.) expand Show data source
110-115°C expand Show data source
112 - 114 °C expand Show data source
112-114°C expand Show data source
113–114 °C expand Show data source
Boiling Point
> 260 °C at 1013 hPa expand Show data source
279 °C(lit.) expand Show data source
279°C expand Show data source
279°C dec. expand Show data source
Flash Point
11 °C expand Show data source
169 °C expand Show data source
169°C expand Show data source
169°C(336°F) expand Show data source
336.2 °F expand Show data source
51.8 °F expand Show data source
Auto Ignition Point
510 °C expand Show data source
541 °F expand Show data source
Density
1.479 g/cm3 at 20 °C expand Show data source
1.480 expand Show data source
Vapor Pressure
.000054 hPa at 25 °C expand Show data source
0.6 mmHg ( 120 °C) expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Light Sensitive expand Show data source
RTECS
SM2275000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
1663 expand Show data source
UN1663 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
nwg expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
20/21/22-33 expand Show data source
R:20/21/22-33 expand Show data source
Safety Statements
28 expand Show data source
7-16-36/37-45 expand Show data source
S:28 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
153 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H302-H312-H332-H373 expand Show data source
H373-H302-H312-H332 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P260-P261-P280-P302+P352-P304+P340-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
UN 1663 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... UGT1A4(54657) expand Show data source
Purity
≥99% expand Show data source
≥95.0% (HPLC) expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.5% expand Show data source
≥99.5% (HPLC) expand Show data source
98% expand Show data source
99% expand Show data source
Concentration
10 mM expand Show data source
500 μg/mL in methanol expand Show data source
5000 μg/mL in methanol expand Show data source
Grade
analytical standard expand Show data source
JIS special grade expand Show data source
PESTANAL®, analytical standard expand Show data source
puriss. p.a. expand Show data source
purum expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
spectrophotometric grade expand Show data source
SPECTRUM expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 5000 mg expand Show data source
Suitability
passes test for indicator (pH 5.6-7.6) expand Show data source
Impurities
≤1% water expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Linear Formula
O2NC6H4OH expand Show data source
Empirical Formula (Hill Notation)
C6H5NO3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC Wikipedia Wikipedia DrugBank DrugBank
MP Biomedicals - 02102461 external link
Spectro Grade
Purity: 99+%
Pale yellow crystals
Sigma Aldrich - 425753 external link
Packaging
1 kg in glass bottle
Sigma Aldrich - 241326 external link
Packaging
50 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 73562 external link
Caution
may be discolored to yellow-brown
Sigma Aldrich - N7660 external link
Application
Prepared as a 1.39 mg/ml solution suitable for use as a calibrator in alkaline phosphatase assays (such as Bessey-Lowry-Brock method) using p-nitrophenol phosphate as a substrate.
Sigma Aldrich - 35836 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 1048 external link
包装
5, 25 g in glass bottle
Sigma Aldrich - 73560 external link
General description
Visit our Titration Center to learn more.
Packaging
25, 100, 500 g in glass bottle
Toronto Research Chemicals - N496945 external link
Used in the manufacturing of pharmaceuticals, fungicides, dyes.
DrugBank - DB04417 external link
Drug information: experimental

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Acid-base indicator: pH 5.6 - 7.6.
  • • Forms active esters with N-protected amino acids, useful in peptide synthesis; see, for example: J. Org. Chem., 62, 1356 (1997). For peptide reagents, see Appendix 6.
  • • Suzuki-type coupling of the triflate with various arylboronic acids gives biaryl derivatives: Tetrahedron, 45, 6679 (1984). For an example of Stille coupling of the triflate with an arylstannane, catalyzed by trans-Dichlorobis(triphenylphosphine)palladium(II), 10491, see: Org. Synth. Coll., 9, 553 (1998).
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PATENTS

PATENTS

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INTERNET

INTERNET

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