2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 285977
• Molecular Formular: C15H18O2
• Molecular Mass: 230.30222
• Monoisotopic Mass: 230.13067982
• SMILES: C1(C(=O)O)(C2CC(C1)CC2)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CC2CC1CC2)Cc1ccccc1
• InChI: InChI=1S/C15H18O2/c16-14(17)15(9-11-4-2-1-3-5-11)10-12-6-7-13(15)8-12/h1-5,12-13H,6-10H2,(H,16,17)
• InChIKey: DYZTUMNGQVFIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: 2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD18014578
• PubChem SID: 180671508
• PubChem CID: 62739717

CALCULATED PROPERTIES

• Acid pKa: 4.6533813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7867668
• LogD (pH = 7.4): 1.0091696
• Log P: 3.690287
• Molar Refractivity: 65.7369 cm^3
• Polarizability: 25.952883 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.679

Product Information

• Purity: 95%