bicyclo[2.2.1]heptane

• ChemBase ID: 128655
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C1CC2CCC1C2
• Canonical SMILES: C1CC2CC1CC2
• InChI: InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2
• InChIKey: UMRZSTCPUPJPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]heptane
• IUPAC Traditional name: norbornane
• Synonyms: bicyclo[2.2.1]heptane; Norbornane; Bicyclo[2.2.1]heptane

Database IDs

• CAS Number: 279-23-2
• MDL Number: MFCD00074822
• PubChem SID: 162222962
• PubChem CID: 9233
• Chemspider ID: 8878
• Wikipedia Title: Norbornane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3331556
• LogD (pH = 7.4): 2.3331556
• Log P: 2.3331556
• Molar Refractivity: 30.3 cm^3
• Polarizability: 12.18565 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 88°C

Product Information

• Purity: 95+%