2-(2H5)phenoxyacetic acid

• ChemBase ID: 176491
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1ccccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccccc1
• InChI: InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• InChIKey: LCPDWSOZIOUXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenoxyacetic acid
• IUPAC Traditional name: (^2H₅)phenoxyacetic acid
• Synonyms: Phenoxy-d5-ethanoic Acid; POA-d5; 2- Phenoxy-d5-acetic Acid; Phenoxy-d5-acetic Acid

Database IDs

• CAS Number: 154492-74-7
• PubChem SID: 164232401
• PubChem CID: 18667270

CALCULATED PROPERTIES

• Acid pKa: 3.6972196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5079351
• LogD (pH = 7.4): -2.0130336
• Log P: 1.2935579
• Molar Refractivity: 38.6058 cm^3
• Polarizability: 15.245605 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: White Solid