2,3-dihydro-1H-indene-5-carboxylic acid

• ChemBase ID: 17677
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c12c(ccc(c1)C(=O)O)CCC2
• Canonical SMILES: OC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C10H10O2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H,11,12)
• InChIKey: FOJQJDBJBNEHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-5-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-indene-5-carboxylic acid
• Synonyms: Indan-5-carboxylic acid; indane-5-carboxylic acid; 5-indanecarboxylic acid

Database IDs

• CAS Number: 65898-38-6
• MDL Number: MFCD04038659
• PubChem SID: 160980984
• PubChem CID: 232841

CALCULATED PROPERTIES

• Acid pKa: 4.2396693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3572979
• LogD (pH = 7.4): -0.36756232
• Log P: 2.6385143
• Molar Refractivity: 46.1954 cm^3
• Polarizability: 17.291395 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.898

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%