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

• ChemBase ID: 247107
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: c12c(CCC1C(=O)O)c(Cl)ccc2
• Canonical SMILES: OC(=O)C1CCc2c1cccc2Cl
• InChI: InChI=1S/C10H9ClO2/c11-9-3-1-2-6-7(9)4-5-8(6)10(12)13/h1-3,8H,4-5H2,(H,12,13)
• InChIKey: WHLGNJGRUYRMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 4-chloro-2,3-dihydro-1H-indene-1-carboxylic acid
• Synonyms: 4-chloro-2,3-dihydro-1H-indene-1-carboxylic acid

Database IDs

• MDL Number: MFCD11219718
• PubChem SID: 164303017
• PubChem CID: 12397733

CALCULATED PROPERTIES

• Acid pKa: 3.8203793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1252056
• LogD (pH = 7.4): -0.44518435
• Log P: 2.8077207
• Molar Refractivity: 49.9839 cm^3
• Polarizability: 19.367748 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%