2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid

• ChemBase ID: 18999
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1c2c(cc(CC(=O)O)cc2)CC1C
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C11H12O3/c1-7-4-9-5-8(6-11(12)13)2-3-10(9)14-7/h2-3,5,7H,4,6H2,1H3,(H,12,13)
• InChIKey: BPMMAGXJCCLHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
• IUPAC Traditional name: (2-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
• Synonyms: (2-Methyl-2,3-dihydro-benzofuran-5-yl)-acetic acid

Database IDs

• CAS Number: 889939-89-3
• MDL Number: MFCD08445779
• PubChem SID: 160982306
• PubChem CID: 18524794

CALCULATED PROPERTIES

• Acid pKa: 4.162038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55510974
• LogD (pH = 7.4): -1.1491373
• Log P: 1.9097863
• Molar Refractivity: 51.5572 cm^3
• Polarizability: 19.924837 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false