bicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 83531
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: OC1C2CC(C1)CC2
• Canonical SMILES: OC1CC2CC1CC2
• InChI: InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2
• InChIKey: ZQTYQMYDIHMKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 2-norbornanol
• Synonyms: bicyclo[2.2.1]heptan-2-ol; Exo-Norborneol

Database IDs

• CAS Number: 497-37-0
• MDL Number: MFCD00167747
• PubChem SID: 162070648
• PubChem CID: 79028
• Wikipedia Title: Exo-Norborneol

CALCULATED PROPERTIES

• Acid pKa: 18.503485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0243908
• LogD (pH = 7.4): 1.0243908
• Log P: 1.0243908
• Molar Refractivity: 31.8925 cm^3
• Polarizability: 12.7828245 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C; 124–126 °C
• Boiling Point: 176–177 °C
• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%