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

• ChemBase ID: 18679
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: c12c(ccc(c1)OCC(=O)O)CCC2
• Canonical SMILES: OC(=O)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C11H12O3/c12-11(13)7-14-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2,(H,12,13)
• InChIKey: VJJPTBBOPNGSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1878-58-6
• MDL Number: MFCD01672404
• PubChem SID: 160981986
• PubChem CID: 15878

CALCULATED PROPERTIES

• Acid pKa: 3.8938956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6896638
• LogD (pH = 7.4): -0.91549087
• Log P: 2.3012433
• Molar Refractivity: 51.487 cm^3
• Polarizability: 19.852705 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.363

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%