3-(2-methoxyethoxy)benzoic acid

• ChemBase ID: 262865
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(c1cc(OCCOC)ccc1)O
• Canonical SMILES: COCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H12O4/c1-13-5-6-14-9-4-2-3-8(7-9)10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
• InChIKey: ZDBKQHIFUZABMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethoxy)benzoic acid
• IUPAC Traditional name: 3-(2-methoxyethoxy)benzoic acid
• Synonyms: 3-(2-methoxyethoxy)benzoic acid

Database IDs

• MDL Number: MFCD09036534
• PubChem SID: 164318775
• PubChem CID: 22397422

CALCULATED PROPERTIES

• Acid pKa: 3.8379965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23932445
• LogD (pH = 7.4): -1.818338
• Log P: 1.4261819
• Molar Refractivity: 50.8209 cm^3
• Polarizability: 19.585579 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%