2-(3,4-diethoxyphenyl)acetic acid

• ChemBase ID: 25755
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(c(ccc(c1)CC(=O)O)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)CC(=O)O
• InChI: InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
• InChIKey: FIKUHWAANCXBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxyphenyl)acetic acid
• IUPAC Traditional name: (3,4-diethoxyphenyl)acetic acid
• Synonyms: (3,4-Diethoxyphenyl)acetic acid; 2-(3,4-Diethoxyphenyl)acetic acid

Database IDs

• CAS Number: 38464-04-9
• MDL Number: MFCD00040785
• PubChem SID: 160989062
• PubChem CID: 579813

CALCULATED PROPERTIES

• Acid pKa: 4.06577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5628191
• LogD (pH = 7.4): -1.1108724
• Log P: 2.0092676
• Molar Refractivity: 59.7892 cm^3
• Polarizability: 23.259945 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%