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85-38-1 molecular structure
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2-hydroxy-3-nitrobenzoic acid

ChemBase ID: 92969
Molecular Formular: C7H5NO5
Molecular Mass: 183.1183
Monoisotopic Mass: 183.01677227
SMILES and InChIs

SMILES:
O=C(c1c(c(ccc1)[N+](=O)[O-])O)O
Canonical SMILES:
OC(=O)c1cccc(c1O)[N+](=O)[O-]
InChI:
InChI=1S/C7H5NO5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey:
WWWFHFGUOIQNJC-UHFFFAOYSA-N

Cite this record

CBID:92969 http://www.chembase.cn/molecule-92969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-nitrobenzoic acid
IUPAC Traditional name
P-nitrosalicylic acid
Synonyms
2-Hydroxy-3-nitrobenzoic acid
3-Nitrosalicylic acid
2-hydroxy-3-nitrobenzoic acid
NSC 182
3-Nitrosalicylic Acid
3-Nitrosalicylic acid
2-Hydroxy-3-nitrobenzoic acid 98%
2-羟基-3-硝基苯甲酸
3-硝基水杨酸
CAS Number
85-38-1
MDL Number
MFCD00024240
Beilstein Number
2213132
PubChem SID
24886613
162079667
PubChem CID
6807

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2112179  H Acceptors
H Donor LogD (pH = 5.5) -1.1869572 
LogD (pH = 7.4) -2.1122828  Log P 1.9172475 
Molar Refractivity 41.6156 cm3 Polarizability 15.352566 Å3
Polar Surface Area 100.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-147 °C expand Show data source
148°C°C expand Show data source
Hydrophobicity(logP)
2.261 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
VO5300000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H5NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 73815 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - N520900 external link
A nitrohumic acid which has been shown to bind to Molybdenum to impart fertility to soil and water and is a key element in the activity of nitrogenase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Merce, A.R. et al.: J Braz. Chem. Soc., 17, 482 (2006)
  • • Silverman, F.P. et al.: J. Agric. Food Chem., 53, 9775 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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