2-(2-phenylethoxy)acetic acid

• ChemBase ID: 265832
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(O)COCCc1ccccc1
• Canonical SMILES: OC(=O)COCCc1ccccc1
• InChI: InChI=1S/C10H12O3/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: JZTWVOXVRHTACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethoxy)acetic acid
• IUPAC Traditional name: (2-phenylethoxy)acetic acid
• Synonyms: 2-(2-phenylethoxy)acetic acid

Database IDs

• MDL Number: MFCD11196125
• PubChem SID: 164321742
• PubChem CID: 13208922

CALCULATED PROPERTIES

• Acid pKa: 4.209536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3060023
• LogD (pH = 7.4): -1.4112784
• Log P: 1.6156671
• Molar Refractivity: 48.4647 cm^3
• Polarizability: 18.829296 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%