2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 276787
• Molecular Formular: C15H17ClO2
• Molecular Mass: 264.74728
• Monoisotopic Mass: 264.09170746
• SMILES: C1(C(=O)O)(C2CC(C1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CC1(CC2CC1CC2)C(=O)O
• InChI: InChI=1S/C15H17ClO2/c16-13-5-2-10(3-6-13)8-15(14(17)18)9-11-1-4-12(15)7-11/h2-3,5-6,11-12H,1,4,7-9H2,(H,17,18)
• InChIKey: YQJWERNTXSCVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD17379934
• PubChem SID: 164332697
• PubChem CID: 54594349

CALCULATED PROPERTIES

• Acid pKa: 4.3028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.072409
• LogD (pH = 7.4): 1.3333788
• Log P: 4.2943316
• Molar Refractivity: 70.5417 cm^3
• Polarizability: 27.823143 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.392

Product Information

• Purity: 95%