(2-aminophenyl)arsonic acid

• ChemBase ID: 89849
• Molecular Formular: C6H8AsNO3
• Molecular Mass: 217.05422
• Monoisotopic Mass: 216.97201412
• SMILES: [As](=O)(c1c(cccc1)N)(O)O
• Canonical SMILES: Nc1ccccc1[As](=O)(O)O
• InChI: InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
• InChIKey: LQCOCUQCZYAYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminophenyl)arsonic acid
• IUPAC Traditional name: o-aminobenzenearsonic acid
• Synonyms: o-Aminobenzenearsonic acid; 2-Aminobenzenearsonic acid; o-ARSANILIC ACID; (2-Aminophenyl)arsonic Acid; (o-Aminophenyl)arsonic Acid; NSC 12611; 2-Arsanilic Acid; o-Arsanilic acid; 2-Aminobenzenearsonic acid; o-Arsanilic acid; o-AMINOPHENYLARSONIC ACID; 2-氨基苯胂酸; 邻阿散酸

Database IDs

• CAS Number: 2045-00-3
• EC Number: 218-064-5
• MDL Number: MFCD00007630
• PubChem SID: 24848374; 162076704
• PubChem CID: 73161

CALCULATED PROPERTIES

• Acid pKa: 3.69535
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0650854
• LogD (pH = 7.4): -1.4831867
• Log P: 0.42825085
• Molar Refractivity: 36.7468 cm^3
• Polarizability: 17.03128 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-155 °C(lit.); 154-155°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 23/25-50/53; R:58-23/25
• Safety Statements: 20/21-28-45-60-61; S:28-45-20/21-61
• Emergency Response Guidebook(ERG) Number: 171
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: ≥98%; 98%
• Linear Formula: H2NC6H4AsO3H2

DETAILS

MP Biomedicals - 02150394

Crystalline
Purity: >98%

MP Biomedicals - 05205978

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 139025

Packaging
50 g in glass bottle

Toronto Research Chemicals - A774100

o-Arsanilic Acid is an organoarsenic compound. o-Arsanilic Acid is a highly toxic contaminant and can be found in plants growing in contaminated soil.

REFERENCES

• Schmidt, A.-C. et al.: Chemosphere, 73, 1781 (2008)