2-(3-ethoxy-4-hydroxyphenyl)acetic acid

• ChemBase ID: 7492
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(c(cc(c1)CC(=O)O)OCC)O
• Canonical SMILES: CCOc1cc(ccc1O)CC(=O)O
• InChI: InChI=1S/C10H12O4/c1-2-14-9-5-7(6-10(12)13)3-4-8(9)11/h3-5,11H,2,6H2,1H3,(H,12,13)
• InChIKey: QVXSHYZATYQYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (3-ethoxy-4-hydroxyphenyl)acetic acid
• Synonyms: 3-Ethoxy-4-hydroxyphenylacetic acid

Database IDs

• CAS Number: 80018-50-4
• MDL Number: MFCD00016835
• PubChem SID: 160970799
• PubChem CID: 522729

CALCULATED PROPERTIES

• Acid pKa: 3.8703885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12769856
• LogD (pH = 7.4): -1.7233269
• Log P: 1.5065655
• Molar Refractivity: 50.5583 cm^3
• Polarizability: 19.52731 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%