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601-89-8 molecular structure
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2-nitrobenzene-1,3-diol

ChemBase ID: 92021
Molecular Formular: C6H5NO4
Molecular Mass: 155.1082
Monoisotopic Mass: 155.02185765
SMILES and InChIs

SMILES:
Oc1c(c(ccc1)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1c(O)cccc1O
InChI:
InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H
InChIKey:
ZLCPKMIJYMHZMJ-UHFFFAOYSA-N

Cite this record

CBID:92021 http://www.chembase.cn/molecule-92021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitrobenzene-1,3-diol
IUPAC Traditional name
2-nitroresorcinol
Synonyms
2-Nitroresorcinol
2,6-Dihydroxynitrobenzene
2-nitrobenzene-1,3-diol
2-Nitroresorcinol
2-硝基间苯二酚
CAS Number
601-89-8
EC Number
210-010-9
MDL Number
MFCD00007124
Beilstein Number
2048819
PubChem SID
162078719
24857076
PubChem CID
11760

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.487476  H Acceptors
H Donor LogD (pH = 5.5) 1.263781 
LogD (pH = 7.4) 0.25285122  Log P 1.3060994 
Molar Refractivity 36.3403 cm3 Polarizability 13.543864 Å3
Polar Surface Area 83.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81 - 83°C expand Show data source
81-83 °C(lit.) expand Show data source
81-83°C expand Show data source
81-85°C expand Show data source
Auto Ignition Point
800 °F expand Show data source
Hydrophobicity(logP)
1.378 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2811 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
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
O2NC6H3-1,3-(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 282847 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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