2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]acetic acid

• ChemBase ID: 188695
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c(OCC(=O)O)ccc(c1)CC=C)OC
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OCC(=O)O
• InChI: InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3,5-7H,1,4,8H2,2H3,(H,13,14)
• InChIKey: FQBPCNCFOCPCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-methoxy-4-(prop-2-en-1-yl)phenoxyacetic acid
• Synonyms: (4-allyl-2-methoxyphenoxy)acetic acid

Database IDs

• CAS Number: 6331-61-9
• MDL Number: MFCD00017594
• PubChem SID: 164244605
• PubChem CID: 235909

CALCULATED PROPERTIES

• Acid pKa: 3.528454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27015442
• LogD (pH = 7.4): -1.1322337
• Log P: 2.2344573
• Molar Refractivity: 59.3563 cm^3
• Polarizability: 23.014336 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 172°C
• Hydrophobicity(logP): 2.162

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds