(4-chloro-3-nitrophenyl)arsonic acid

• ChemBase ID: 110648
• Molecular Formular: C6H5AsClNO5
• Molecular Mass: 281.4822
• Monoisotopic Mass: 280.90722095
• SMILES: O[As](=O)(O)c1ccc(Cl)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)[As](=O)(O)O
• InChI: InChI=1S/C6H5AsClNO5/c8-5-2-1-4(7(10,11)12)3-6(5)9(13)14/h1-3H,(H2,10,11,12)
• InChIKey: KCXLTLYNFDGRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)arsonic acid
• IUPAC Traditional name: 4-chloro-3-nitrophenylarsonic acid
• Synonyms: 4-CHLORO-3-NITROPHENYLARSONIC ACID

Database IDs

• CAS Number: 5430-08-0
• PubChem SID: 162096160
• PubChem CID: 224877

CALCULATED PROPERTIES

• Acid pKa: 3.277801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.544418
• LogD (pH = 7.4): -0.88492346
• Log P: 1.4
• Molar Refractivity: 44.1759 cm^3
• Polarizability: 20.036585 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215822

MP Biomedicals Rare Chemical collection