bicyclo[2.2.1]heptane-2-carbaldehyde

• ChemBase ID: 70508
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C12C(CC(CC1)C2)C=O
• Canonical SMILES: O=CC1CC2CC1CC2
• InChI: InChI=1S/C8H12O/c9-5-8-4-6-1-2-7(8)3-6/h5-8H,1-4H2
• InChIKey: UAQYREPFSVCDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane-2-carbaldehyde
• IUPAC Traditional name: bicyclo[2.2.1]heptane-2-carbaldehyde
• Synonyms: Bicyclo[2.2.1]heptane-2-carbaldehyde

Database IDs

• CAS Number: 19396-83-9
• MDL Number: MFCD01318318
• PubChem SID: 162036223
• PubChem CID: 86864

CALCULATED PROPERTIES

• Acid pKa: 18.921108
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3972839
• LogD (pH = 7.4): 1.3972839
• Log P: 1.3972839
• Molar Refractivity: 35.6145 cm^3
• Polarizability: 14.0777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%