2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetic acid

• ChemBase ID: 17698
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c12c(CC(O2)(C)C)cccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2)6-8-4-3-5-9(11(8)16-12)15-7-10(13)14/h3-5H,6-7H2,1-2H3,(H,13,14)
• InChIKey: BDCGKUGCTFTPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetic acid
• Synonyms: (2,2-Dimethyl-2,3-dihydro-benzofuran-7-yloxy)-acetic acid; [(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetic acid

Database IDs

• CAS Number: 265119-94-6
• MDL Number: MFCD03147402
• PubChem SID: 160981005
• PubChem CID: 2999879

CALCULATED PROPERTIES

• Acid pKa: 3.624019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.4482313E-4
• LogD (pH = 7.4): -1.4615794
• Log P: 1.8729268
• Molar Refractivity: 57.4356 cm^3
• Polarizability: 22.470192 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Partition Coefficient: 2.096
• Hydrophobicity(logP): 2.612

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%