[(1R,4S)-bicyclo[2.2.1]hept-2-en-2-yl]boronic acid

• ChemBase ID: 298383
• Molecular Formular: C7H11BO2
• Molecular Mass: 137.97204
• Monoisotopic Mass: 138.08520999
• SMILES: B(C1=C[C@H]2CC[C@@H]1C2)(O)O
• Canonical SMILES: OB(C1=C[C@@H]2C[C@H]1CC2)O
• InChI: InChI=1S/C7H11BO2/c9-8(10)7-4-5-1-2-6(7)3-5/h4-6,9-10H,1-3H2/t5-,6+/m0/s1
• InChIKey: USTOMIGLBPEIBM-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4S)-bicyclo[2.2.1]hept-2-en-2-yl]boronic acid
• IUPAC Traditional name: (1R,4S)-bicyclo[2.2.1]hept-2-en-2-ylboronic acid
• Synonyms: Bicyclo[2.2.1]hept-2-en-2-ylboronic acid, 95%; 2-Norbornene-2-boronic acid; 2-降冰片烯-2-硼酸

Database IDs

• CAS Number: 871333-98-1
• MDL Number: MFCD07783853
• PubChem SID: 180683914
• PubChem CID: 55283046

CALCULATED PROPERTIES

• Acid pKa: 9.764278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7208765
• LogD (pH = 7.4): 0.71903706
• 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

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A