2-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid

• ChemBase ID: 277984
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c12c(C(=O)O)cccc2CC(O1)C
• Canonical SMILES: CC1Oc2c(C1)cccc2C(=O)O
• InChI: InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(10(11)12)9(7)13-6/h2-4,6H,5H2,1H3,(H,11,12)
• InChIKey: HWCCVMGTQFWJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
• IUPAC Traditional name: 2-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid
• Synonyms: 2-methyl-2,3-dihydro-1-benzofuran-7-carboxylic acid

Database IDs

• MDL Number: MFCD01659840
• PubChem SID: 164333894
• PubChem CID: 98308

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.13462721
• LogD (pH = 7.4): -1.374258
• Log P: 1.929621
• Molar Refractivity: 47.5058 cm^3
• Polarizability: 18.068178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.703947
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%