2-(2,3-dihydro-1H-inden-1-yl)acetic acid

• ChemBase ID: 275650
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(c2c(CC1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C11H12O2/c12-11(13)7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-7H2,(H,12,13)
• InChIKey: RJVZEPWRJJBXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1H-inden-1-ylacetic acid
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)acetic acid; 2-INDANYLACETIC ACID; 2,3-dihydro-1H-inden-1-ylacetic acid

Database IDs

• CAS Number: 38425-65-9; 37868-26-1
• MDL Number: MFCD00156939
• PubChem SID: 164331560
• PubChem CID: 96501

CALCULATED PROPERTIES

• Acid pKa: 4.693359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5234683
• LogD (pH = 7.4): -0.25437707
• Log P: 2.3922772
• Molar Refractivity: 49.7542 cm^3
• Polarizability: 19.235535 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%; 98%