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

• ChemBase ID: 232166
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c(OCC(=O)O)ccc(c1)/C=C/C)OC
• Canonical SMILES: C/C=C/c1ccc(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/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+
• InChIKey: UORQJKKOBXSGRG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxy}acetic acid
• IUPAC Traditional name: 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenoxyacetic acid
• Synonyms: (2-Methoxy-4-propenyl-phenoxy)-acetic acid

Database IDs

• CAS Number: 7510-46-5
• MDL Number: MFCD04606909
• PubChem SID: 164288076
• PubChem CID: 734627

CALCULATED PROPERTIES

• Acid pKa: 3.434454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2046316
• LogD (pH = 7.4): -1.1347222
• Log P: 2.2592237
• Molar Refractivity: 60.4288 cm^3
• Polarizability: 23.086739 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.342

Product Information

• Purity: 95%