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

• ChemBase ID: 802380
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1C(c2ccc(cc2C1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CCc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H9ClO2/c11-7-2-4-8-6(5-7)1-3-9(8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
• InChIKey: GIXZPVPZNKQOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
• Synonyms: 5-CHLORO-2,3-DIHYDRO-1H-INDENE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 66041-26-7

CALCULATED PROPERTIES

• Acid pKa: 3.8207502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1255639
• LogD (pH = 7.4): -0.44500962
• Log P: 2.8077207
• Molar Refractivity: 49.9839 cm^3
• Polarizability: 19.364933 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%