2-(chloromethyl)bicyclo[2.2.2]octan-1-ol

• ChemBase ID: 83481
• Molecular Formular: C9H15ClO
• Molecular Mass: 174.6678
• Monoisotopic Mass: 174.08114278
• SMILES: OC12C(CC(CC1)CC2)CCl
• Canonical SMILES: ClCC1CC2CCC1(O)CC2
• InChI: InChI=1S/C9H15ClO/c10-6-8-5-7-1-3-9(8,11)4-2-7/h7-8,11H,1-6H2
• InChIKey: PLBLHPHPJFKRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)bicyclo[2.2.2]octan-1-ol
• IUPAC Traditional name: 2-(chloromethyl)bicyclo[2.2.2]octan-1-ol
• Synonyms: 2-(chloromethyl)bicyclo[2.2.2]octan-1-ol

Database IDs

• MDL Number: MFCD00186327
• PubChem SID: 162070599
• PubChem CID: 586923

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.7869599
• LogD (pH = 7.4): 1.7869598
• Log P: 1.7869599
• Molar Refractivity: 45.9356 cm^3
• Polarizability: 18.298237 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.512963
• H Acceptors: 1