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

• ChemBase ID: 25679
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)C)O
• Canonical SMILES: OC(=O)C(Oc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C12H14O3/c1-8(12(13)14)15-11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,13,14)
• InChIKey: ZJLIHMQROANPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-5-yloxy)propanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-5-yloxy)propanoic acid
• Synonyms: 2-(2,3-Dihydro-1H-inden-5-yloxy)propanoic acid

Database IDs

• CAS Number: 91496-98-9
• MDL Number: MFCD03074396
• PubChem SID: 160988986
• PubChem CID: 351922

CALCULATED PROPERTIES

• Acid pKa: 3.9338055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.296879
• LogD (pH = 7.4): -0.32579055
• Log P: 2.8700078
• Molar Refractivity: 55.9809 cm^3
• Polarizability: 21.68812 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.892

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%