2-bromobicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 241292
• Molecular Formular: C8H11BrO2
• Molecular Mass: 219.07574
• Monoisotopic Mass: 217.99424159
• SMILES: C12(C(=O)O)C(CC(C2)CC1)Br
• Canonical SMILES: BrC1CC2CC1(CC2)C(=O)O
• InChI: InChI=1S/C8H11BrO2/c9-6-3-5-1-2-8(6,4-5)7(10)11/h5-6H,1-4H2,(H,10,11)
• InChIKey: YOBWYLCYNUIVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 2-bromobicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: 2-bromobicyclo[2.2.1]heptane-1-carboxylic acid

Database IDs

• PubChem SID: 164297202
• PubChem CID: 275562

CALCULATED PROPERTIES

• Acid pKa: 3.5003119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14279665
• LogD (pH = 7.4): -1.2411208
• Log P: 2.1341715
• Molar Refractivity: 44.0423 cm^3
• Polarizability: 17.417126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.915

Product Information

• Purity: 95%