(4-nitrophenyl)arsonic acid

• ChemBase ID: 156353
• Molecular Formular: C6H6AsNO5
• Molecular Mass: 247.03714
• Monoisotopic Mass: 246.9461933
• SMILES: c1cc(ccc1[N+](=O)[O-])[As](=O)(O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[As](=O)(O)O
• InChI: InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
• InChIKey: FUUFQLXAIUOWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)arsonic acid
• IUPAC Traditional name: histostat 50; histostat
• Synonyms: 4-Nitrobenzenearsonic acid; Nitarsone; As-(4-Nitrophenyl)arsonic Acid; (4-Nitrophenyl)arsonic Acid; p-Nitrobenzenearsonic Acid; (p-Nitrophenyl)arsonic Acid; Hep-a-Stat; Histostat; Histostat 50; NSC 5085; Nitarson; p-Nitrophenyl Arsenic Acid; Nitarsone; 对硝基苯胂酸; 4-硝基苯胂酸

Database IDs

• CAS Number: 98-72-6
• EC Number: 202-695-8
• MDL Number: MFCD00024575
• PubChem SID: 162250491
• PubChem CID: 66826

CALCULATED PROPERTIES

• Acid pKa: 3.030079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1739359
• LogD (pH = 7.4): -1.4344236
• Log P: 0.882
• Molar Refractivity: 38.3669 cm^3
• Polarizability: 17.994944 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CY6125000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/25-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H331-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Pharmacology Properties

• Target: Others

Product Information

• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C6H6AsNO5

DETAILS

Sigma Aldrich - 32800

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - N489500

Nitarsone is used as an antihistomonad.

REFERENCES

• Jackson, B., et al.: Environ. Sci. Technol., 2001, 35, 4868 (2001)
• Garbarino, J., et al.: Environ. Sci. Technol., 37, 1509 (2001)
• Liu, J., et al.: J. Environ. Monit., 10, 975 (2001)