2-[(3-methoxyphenyl)methoxy]acetic acid

• ChemBase ID: 258262
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(O)COCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)COCC(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-9-4-2-3-8(5-9)6-14-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: LQNKDMKBLOHKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methoxy]acetic acid
• IUPAC Traditional name: [(3-methoxyphenyl)methoxy]acetic acid
• Synonyms: [(3-methoxybenzyl)oxy]acetic acid

Database IDs

• MDL Number: MFCD09944981
• PubChem SID: 164314172
• PubChem CID: 24705569

CALCULATED PROPERTIES

• Acid pKa: 3.6881185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64095044
• LogD (pH = 7.4): -2.1408865
• Log P: 1.1693347
• Molar Refractivity: 50.1729 cm^3
• Polarizability: 19.608067 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%