3-(ethoxymethyl)-4-methoxybenzoic acid

• ChemBase ID: 33747
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1cc(c(cc1)OC)COCC)O
• Canonical SMILES: CCOCc1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C11H14O4/c1-3-15-7-9-6-8(11(12)13)4-5-10(9)14-2/h4-6H,3,7H2,1-2H3,(H,12,13)
• InChIKey: YAODNZKZSDFQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxymethyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(ethoxymethyl)-4-methoxybenzoic acid
• Synonyms: 3-(Ethoxymethyl)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD07348604
• PubChem SID: 160997054
• PubChem CID: 7131191

CALCULATED PROPERTIES

• Acid pKa: 4.3126783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4930562
• LogD (pH = 7.4): -1.2479843
• Log P: 1.7057421
• Molar Refractivity: 56.0931 cm^3
• Polarizability: 21.410206 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.33

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%