(2-nitrophenyl)arsonic acid

• ChemBase ID: 107391
• Molecular Formular: C6H6AsNO5
• Molecular Mass: 247.03714
• Monoisotopic Mass: 246.9461933
• SMILES: O[As](=O)(O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1[As](=O)(O)O
• InChI: InChI=1S/C6H6AsNO5/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4H,(H2,9,10,11)
• InChIKey: UYEDGVZDGVIURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitrophenyl)arsonic acid
• IUPAC Traditional name: arsonic acid, (2-nitrophenyl)-
• Synonyms: o-NITROBENZENEARSONIC ACID

Database IDs

• CAS Number: 5410-29-7
• PubChem SID: 162093449
• PubChem CID: 79424

CALCULATED PROPERTIES

• Acid pKa: 2.2158122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3505989
• LogD (pH = 7.4): -1.777989
• Log P: 0.882
• Molar Refractivity: 39.3711 cm^3
• Polarizability: 17.998367 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CY5950000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• Risk Statements: R:58-23/25
• Safety Statements: S:28-45-20/21-61

DETAILS

MP Biomedicals - 05203514

MP Biomedicals Rare Chemical collection