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97-51-8 molecular structure
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2-hydroxy-5-nitrobenzaldehyde

ChemBase ID: 92895
Molecular Formular: C7H5NO4
Molecular Mass: 167.1189
Monoisotopic Mass: 167.02185765
SMILES and InChIs

SMILES:
O=Cc1c(ccc(c1)[N+](=O)[O-])O
Canonical SMILES:
O=Cc1cc(ccc1O)[N+](=O)[O-]
InChI:
InChI=1S/C7H5NO4/c9-4-5-3-6(8(11)12)1-2-7(5)10/h1-4,10H
InChIKey:
IHFRMUGEILMHNU-UHFFFAOYSA-N

Cite this record

CBID:92895 http://www.chembase.cn/molecule-92895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-nitrobenzaldehyde
IUPAC Traditional name
5-nitrosalicylaldehyde
Synonyms
2-Hydroxy-5-nitrobenzaldehyde
5-Nitrosalicylaldehyde
5-NITROSALICYLALDEHYDE
5-Nitrosalicylaldehyde
2-Hydroxy-5-nitrobenzaldehyde
5-硝基水杨醛
2-羟基-5-硝基苯甲醛
5-硝基水杨醛
CAS Number
97-51-8
EC Number
202-587-0
MDL Number
MFCD00007337
Beilstein Number
512565
PubChem SID
162079593
24879630
24856642
PubChem CID
66808

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0400367  H Acceptors
H Donor LogD (pH = 5.5) 1.8632374 
LogD (pH = 7.4) 0.674274  Log P 1.972167 
Molar Refractivity 40.9434 cm3 Polarizability 14.814613 Å3
Polar Surface Area 80.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
123-127°C expand Show data source
123-128°C expand Show data source
125-128 °C expand Show data source
125-128 °C(lit.) expand Show data source
128 - 130°C expand Show data source
Hydrophobicity(logP)
1.871 expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
RTECS
CU6675000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/38 expand Show data source
R:22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:25-26-36/37/39 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
H301-H315-H319-H335 expand Show data source
H302-H315-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
TECH expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOC6H3(NO2)CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217001 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 275352 external link
Packaging
5, 25 g in glass bottle
Physical properties
Free of 3-nitro isomer

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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