4-ethoxy-3-methoxybenzoic acid

• ChemBase ID: 57311
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(c1cc(c(cc1)OCC)OC)O
• Canonical SMILES: CCOc1ccc(cc1OC)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: LBYKODYNFRCBIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methoxybenzoic acid
• IUPAC Traditional name: 4-ethoxy-3-methoxybenzoic acid
• Synonyms: 4-Ethoxy-3-methoxy-benzoic acid; 4-Ethoxy-3-methoxybenzoic acid

Database IDs

• CAS Number: 3535-30-6
• MDL Number: MFCD00127725
• PubChem SID: 162062074
• PubChem CID: 77069

CALCULATED PROPERTIES

• Acid pKa: 4.139043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2957577
• LogD (pH = 7.4): -1.4016973
• Log P: 1.6722941
• Molar Refractivity: 50.9892 cm^3
• Polarizability: 19.571262 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%