2-[2-(but-2-en-1-yl)phenoxy]acetic acid

• ChemBase ID: 108647
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C/C=C/Cc1ccccc1OCC(=O)O
• Canonical SMILES: C/C=C/Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C12H14O3/c1-2-3-6-10-7-4-5-8-11(10)15-9-12(13)14/h2-5,7-8H,6,9H2,1H3,(H,13,14)
• InChIKey: JDCFRBIRNNBTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(but-2-en-1-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-(but-2-en-1-yl)phenoxyacetic acid
• Synonyms: o-CROTYLPHENOXYACETIC ACID

Database IDs

• CAS Number: 6626-26-2
• PubChem SID: 162094698
• PubChem CID: 5356514

CALCULATED PROPERTIES

• Acid pKa: 4.007874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2768402
• LogD (pH = 7.4): -0.37577254
• Log P: 2.7787635
• Molar Refractivity: 58.5666 cm^3
• Polarizability: 22.31916 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208180

MP Biomedicals Rare Chemical collection