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91-40-7 molecular structure
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2-(phenylamino)benzoic acid

ChemBase ID: 23557
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
c1(c(Nc2ccccc2)cccc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccccc1Nc1ccccc1
InChI:
InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
InChIKey:
ZWJINEZUASEZBH-UHFFFAOYSA-N

Cite this record

CBID:23557 http://www.chembase.cn/molecule-23557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylamino)benzoic acid
IUPAC Traditional name
phenylanthranilic acid
2-(phenylamino)benzoic acid
Synonyms
2-(phenylamino)benzoic acid
2-Anilinobenzoic acid
2-(Phenylamino)benzoic acid
Diphenylamine-2-carboxylic acid
N-Phenylanthranilic acid
N-PHENYLANTHRANILIC ACID
DPC
DIPHENYLAMINE-2-CARBOXYLIC ACID
Fenamic acid
N-Phenylanthranilic acid
2-(苯氨基)苯甲酸
二苯胺-2-羧酸
N-苯基邻氨基苯甲酸
CAS Number
91-40-7
EC Number
202-066-8
MDL Number
MFCD00002421
Beilstein Number
1456607
Merck Index
147273
PubChem SID
24887263
24277868
24887261
160986864
PubChem CID
4386
CHEMBL
23832
Wikipedia Title
Fenamic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8841088  H Acceptors
H Donor LogD (pH = 5.5) 2.7495527 
LogD (pH = 7.4) 1.1489302  Log P 4.3707547 
Molar Refractivity 61.8004 cm3 Polarizability 23.382624 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
182-185 °C expand Show data source
182-185 °C(lit.) expand Show data source
185-188°C expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
CB3730000 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
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
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
Gene Information
human ... TTR(7276) expand Show data source
Mechanism of Action
Chloride channel blocker expand Show data source
Purity
≥95% (T) expand Show data source
≥97.0% (T) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.05% expand Show data source
Application(s)
Cardiant expand Show data source
Quality
redox indicator for the detection of vanadium expand Show data source
Linear Formula
2-(C6H5NH)C6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217746 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 144509 external link
Packaging
25 g in poly bottle
Sigma Aldrich - 78153 external link
Packaging
100 g in poly bottle
Sigma Aldrich - 78150 external link
General description
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REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 238C, (ir)
  • • Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1164C, (nmr)
  • • Ullmann, F. et al., Annalen, 1907, 355, 312
  • • Wieland, H. et al., Ber., 1915, 48, 1117
  • • Bauer, K., Chem. Ber., 1950, 83, 10
  • • Lederer, M., Anal. Chim. Acta, 1952, 6, 1, (use)
  • • Org. Synth., Coll. Vol., 4, 1963, 15
  • • Di Stefano, A. et al., Pfluegers Arch., 1985, 405, S95-S100, (pharmacol)
  • • Brown, C.D.A. et al., Br. J. Pharmacol., 1996, 118, 443-444, (pharmacol)
  • • Pellon, R.F. et al., Synth. Commun., 1996, 26, 3877, (synth)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PEG500
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PATENTS

PATENTS

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INTERNET

INTERNET

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