2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid

• ChemBase ID: 74179
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O(c1ccc(c2c1CCC2)C)CC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(c2c1CCC2)C
• InChI: InChI=1S/C12H14O3/c1-8-5-6-11(15-7-12(13)14)10-4-2-3-9(8)10/h5-6H,2-4,7H2,1H3,(H,13,14)
• InChIKey: MUNZZYNTGVVABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
• IUPAC Traditional name: [(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
• Synonyms: 2-(7-Methylindan-4-yloxy)acetic acid; 2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid

Database IDs

• CAS Number: 302901-39-9
• MDL Number: MFCD01566953
• PubChem SID: 162039098
• PubChem CID: 2736889

CALCULATED PROPERTIES

• Acid pKa: 4.028162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3322017
• LogD (pH = 7.4): -0.32802972
• Log P: 2.8146648
• Molar Refractivity: 56.5282 cm^3
• Polarizability: 21.613707 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%