1H-indene-3-carboxylic acid

• ChemBase ID: 12196
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: C1C=C(c2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)C1=CCc2c1cccc2
• InChI: InChI=1S/C10H8O2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6H,5H2,(H,11,12)
• InChIKey: NZSCUDBGUBVDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indene-3-carboxylic acid
• IUPAC Traditional name: 3H-indene-1-carboxylic acid
• Synonyms: 1H-Indene-3-carboxylic acid

Database IDs

• CAS Number: 14209-41-7; 5020-21-3
• MDL Number: MFCD00086207
• PubChem SID: 160975503
• PubChem CID: 84261

CALCULATED PROPERTIES

• Acid pKa: 4.256056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92701274
• LogD (pH = 7.4): -0.8017468
• Log P: 2.192797
• Molar Refractivity: 46.055 cm^3
• Polarizability: 17.29312 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 161-165°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 97%