3-methoxy-4-(methoxymethyl)benzoic acid

• ChemBase ID: 238085
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(c1cc(c(cc1)COC)OC)O
• Canonical SMILES: COCc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-6-8-4-3-7(10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: RJPSCKDGMMHUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(methoxymethyl)benzoic acid
• IUPAC Traditional name: 3-methoxy-4-(methoxymethyl)benzoic acid
• Synonyms: 3-methoxy-4-(methoxymethyl)benzoic acid

Database IDs

• MDL Number: MFCD20658357
• PubChem SID: 164293995
• PubChem CID: 14553933

CALCULATED PROPERTIES

• Acid pKa: 3.8269224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32726315
• LogD (pH = 7.4): -1.9008774
• Log P: 1.3489342
• Molar Refractivity: 51.3445 cm^3
• Polarizability: 19.579771 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%