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

• ChemBase ID: 275155
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: O1C(C(c2c1cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)C1Oc2c(C1C)cccc2
• InChI: InChI=1S/C10H10O3/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-6,9H,1H3,(H,11,12)
• InChIKey: BBZMHDNOSCPOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11204159
• PubChem SID: 164331065
• PubChem CID: 43150992

CALCULATED PROPERTIES

• Acid pKa: 3.6363416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.050087973
• LogD (pH = 7.4): -1.4196342
• Log P: 1.9103755
• Molar Refractivity: 46.1323 cm^3
• Polarizability: 18.167168 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%