{bicyclo[2.2.1]hept-2-en-2-yl}boronic acid

• ChemBase ID: 92646
• Molecular Formular: C7H11BO2
• Molecular Mass: 137.97204
• Monoisotopic Mass: 138.08520999
• SMILES: B(C1=CC2CC1CC2)(O)O
• Canonical SMILES: OB(C1=CC2CC1CC2)O
• InChI: InChI=1S/C7H11BO2/c9-8(10)7-4-5-1-2-6(7)3-5/h4-6,9-10H,1-3H2
• InChIKey: USTOMIGLBPEIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {bicyclo[2.2.1]hept-2-en-2-yl}boronic acid
• IUPAC Traditional name: bicyclo[2.2.1]hept-2-en-2-ylboronic acid
• Synonyms: 2-Norbornen-2-ylboronic acid; Bicyclo[2.2.1]hept-2-en-2-ylboronic acid 95%

Database IDs

• CAS Number: 871333-98-1
• MDL Number: MFCD07783853
• PubChem SID: 162079344
• PubChem CID: 44119810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7209
• LogD (pH = 7.4): 0.7209
• Log P: 0.7209
• Molar Refractivity: 35.8735 cm^3
• Polarizability: 15.146533 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

• Storage Warning: Irritant/Keep Cold