2-(2,3-dihydro-1H-inden-5-yl)acetic acid

• ChemBase ID: 31275
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c12cc(CC(=O)O)ccc1CCC2
• Canonical SMILES: OC(=O)Cc1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H12O2/c12-11(13)7-8-4-5-9-2-1-3-10(9)6-8/h4-6H,1-3,7H2,(H,12,13)
• InChIKey: AVLCYTRBQULWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yl)acetic acid
• IUPAC Traditional name: 2,3-dihydro-1H-inden-5-ylacetic acid
• Synonyms: 2,3-dihydro-1H-inden-5-ylacetic acid; Indan-5-yl-acetic acid

Database IDs

• CAS Number: 5453-98-5
• MDL Number: MFCD06378266
• PubChem SID: 160994582
• PubChem CID: 227361

CALCULATED PROPERTIES

• Acid pKa: 4.6432376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7062881
• LogD (pH = 7.4): -0.071113475
• Log P: 2.6186798
• Molar Refractivity: 50.2468 cm^3
• Polarizability: 19.156525 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.427

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%