(3-acetamido-4-hydroxyphenyl)arsonic acid

• ChemBase ID: 102948
• Molecular Formular: C8H10AsNO5
• Molecular Mass: 275.0903
• Monoisotopic Mass: 274.97749343
• SMILES: CC(=O)Nc1c(O)ccc(c1)[As](=O)(O)O
• Canonical SMILES: CC(=O)Nc1cc(ccc1O)[As](=O)(O)O
• InChI: InChI=1S/C8H10AsNO5/c1-5(11)10-7-4-6(9(13,14)15)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H2,13,14,15)
• InChIKey: ODFJOVXVLFUVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetamido-4-hydroxyphenyl)arsonic acid
• IUPAC Traditional name: amoebal
• Synonyms: N-Acetyl-4-hydroxy-m-arsanilic acid; ACETARSONE; 2-ACETAMINOPHENOL-4-ARSONIC ACID; Acetarsone; Acetarsol; acetarsol

Database IDs

• CAS Number: 97-44-9
• EC Number: 202-582-3
• MDL Number: MFCD00019936
• PubChem SID: 24890414; 162090173
• PubChem CID: 1985

CALCULATED PROPERTIES

• Acid pKa: 3.5535357
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8115699
• LogD (pH = 7.4): -2.317299
• Log P: -0.0305
• Molar Refractivity: 48.8903 cm^3
• Polarizability: 21.50985 Å^3
• Polar Surface Area: 106.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-250°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CF8400000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1557; 3465
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; I
• Australian Hazchem: 2X
• Risk Statements: 23/25-50/53; R:23/25
• Safety Statements: 20/21-28-45-60-61; S:28-45-20/21
• EU Classification: T5
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 152
• 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
• RID/ADR: UN 3465 6.1/PG 2

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥99%
• Salt Data: Free Base

DETAILS

MP Biomedicals - 05220101

MP Biomedicals Rare Chemical collection