2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 269364
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1(c2c(CC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C10H10O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6H2,(H,11,12)
• InChIKey: JBQMFBWTKWOSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indene-1-carboxylic acid
• Synonyms: 2,3-dihydro-1H-indene-1-carboxylic acid; 1-Indanecarboxylic acid

Database IDs

• CAS Number: 14381-42-1
• MDL Number: MFCD00021239
• PubChem SID: 164325274
• PubChem CID: 85728

CALCULATED PROPERTIES

• Acid pKa: 4.4091935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0805695
• LogD (pH = 7.4): -0.6772221
• Log P: 2.203676
• Molar Refractivity: 45.1791 cm^3
• Polarizability: 17.468895 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%; 95+%; 98%