(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)boronic acid

• ChemBase ID: 80623
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1ccc2c(c1)OCCCO2)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)OCCCO2)O
• InChI: InChI=1S/C9H11BO4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6,11-12H,1,4-5H2
• InChIKey: CSNCBPVLUIFJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1,5-benzodioxepin-7-yl)boronic acid
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-ylboronic acid
• Synonyms: 3,4-Dihydro-2H-1,5-benzodioxepin-7-boronic acid 90%; 3,4-dihydro-2H-1,5-benzodioxepin-7-ylboronic acid; 3,4-Dihydro-2H-benzo[b][1,4]dioxepine-7-boronic acid

Database IDs

• CAS Number: 27926-89-1; 279261-89-1
• MDL Number: MFCD02681910
• PubChem SID: 162067743
• PubChem CID: 2776398

CALCULATED PROPERTIES

• Acid pKa: 8.781694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0084742
• LogD (pH = 7.4): 0.99112505
• Log P: 1.0087
• Molar Refractivity: 46.4263 cm^3
• Polarizability: 19.703314 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.958

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%; 95+%