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

• ChemBase ID: 291708
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: O=C(C1CCc2c1cc(Cl)cc2)O
• Canonical SMILES: OC(=O)C1CCc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H9ClO2/c11-7-3-1-6-2-4-8(10(12)13)9(6)5-7/h1,3,5,8H,2,4H2,(H,12,13)
• InChIKey: XMJXQAGIYOQVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
• Synonyms: 6-Chloro-2,3-dihydro-1H-indene-1-carboxylic acid

Database IDs

• CAS Number: 52651-15-7
• MDL Number: MFCD11219726
• PubChem SID: 180677239
• PubChem CID: 12318481

CALCULATED PROPERTIES

• Acid pKa: 3.8207376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1255517
• LogD (pH = 7.4): -0.44501555
• Log P: 2.8077207
• Molar Refractivity: 49.9839 cm^3
• Polarizability: 19.365082 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%