(4-hydroxy-3-nitrophenyl)arsonic acid

• ChemBase ID: 104866
• Molecular Formular: C6H6AsNO6
• Molecular Mass: 263.03654
• Monoisotopic Mass: 262.94110792
• SMILES: Oc1c(cc(cc1)[As](=O)(O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1O)[As](=O)(O)O
• InChI: InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
• InChIKey: XMVJITFPVVRMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-hydroxy-3-nitrophenyl)arsonic acid
• IUPAC Systematic name: (4-Hydroxy-3-nitrophenyl)arsonic acid
• IUPAC Traditional name: ristat; 3-nitro
• Synonyms: 2-Nitro-1-hydroxybenzene-4-arsonic Acid; 3-Nitro-4-hydroxybenzenearsonic Acid; 3-Nitro-4-hydroxyphenylarsonic Acid; Aklomix-3; NSC 2101; Ren-O-sal; Ristat; p-Hydroxy-m-nitrophenylarsonic Acid; 4-Hydroxy-3-nitrophenylarsonic Acid; 4-Hydroxy-3-nitrobenzenearsonic acid; 3-Nitro-4-hydroxyphenyl arsonic acid; 2-Nitrophenol-4-arsonic acid; 4-Hydroxy-3-nitrobenzenearsonic acid; Roxarsone; Roxarsone; 4-HYDROXY-3-NITROBENZENEARSONIC ACID; 3-硝基-4-羟基苯胂酸; 洛克沙砷; 洛克沙砷; 罗沙胂

Database IDs

• CAS Number: 121-19-7
• EC Number: 204-453-7
• MDL Number: MFCD00007112
• Beilstein Number: 1976533
• PubChem SID: 162091735; 24870391
• PubChem CID: 5104
• CHEBI ID: 35817
• Chemspider ID: 4925
• Gmelin ID: 1221211
• KEGG ID: D05771
• MeSH Name: Roxarsone
• Wikipedia Title: 4-Hydroxy-3-nitrobenzenearsonic_acid

CALCULATED PROPERTIES

• Acid pKa: 3.4307263
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3141584
• LogD (pH = 7.4): -2.7062664
• Log P: 0.5976
• Molar Refractivity: 41.352 cm^3
• Polarizability: 18.726782 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; ≥300 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CY5250000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1557; 3465
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Australian Hazchem: 2X
• Risk Statements: 23/25-50/53; R:23/25; R23/25, R50/53
• Safety Statements: 20/21-28-45-60-61; S:28-45-20/21; S20/21, S28, S45, S60, S61
• EU Classification: T5
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 152
• GHS Pictograms: GHS environment; GHS skull and crossbones; GHS06; GHS09
• GHS Signal Word: DANGER; Danger
• GHS Hazard statements: 301, 331, 410; H301-H331-H410
• GHS Precautionary statements: 261, 273, 301+310, 311, 501; P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3465 6.1/PG 2

Product Information

• Purity: 98%
• Grade: VETRANAL™, analytical standard
• Linear Formula: HOC6H3(NO2)AsO3H2

DETAILS

MP Biomedicals - 02157478

Crystalline

Sigma Aldrich - 46724

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

Toronto Research Chemicals - H948680

4-Hydroxy-3-nitrophenylarsonic Acid is used as a feed additive for chicken to aid in the prevention of coccidiosis caused by E[imeria] tenella and E. necatrix.

REFERENCES

• Sadler, C.R. et al.: Poult. Sci., 47, 1917 (1968)
• Kerr, K.B. et al.: J. Agric. Food Chem., 17, 1400 (1968)