2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

• ChemBase ID: 13138
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: c1(ccc2c(c1)CC(O2)C)C(=O)O
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H10O3/c1-6-4-8-5-7(10(11)12)2-3-9(8)13-6/h2-3,5-6H,4H2,1H3,(H,11,12)
• InChIKey: NXNQXQFRCVUXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
• Synonyms: 2-Methyl-2,3-dihydro-benzofuran-5-carboxylic acid; 2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid

Database IDs

• CAS Number: 103204-80-4
• MDL Number: MFCD03110444
• PubChem SID: 160976445
• PubChem CID: 647255

CALCULATED PROPERTIES

• Acid pKa: 4.3480706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7499296
• LogD (pH = 7.4): -0.9978591
• Log P: 1.929621
• Molar Refractivity: 47.5058 cm^3
• Polarizability: 18.065516 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false