{4-[(benzyloxy)carbonyl]phenyl}boronic acid

• ChemBase ID: 32828
• Molecular Formular: C14H13BO4
• Molecular Mass: 256.06162
• Monoisotopic Mass: 256.0906893
• SMILES: c1(ccc(cc1)C(=O)OCc1ccccc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C14H13BO4/c16-14(19-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(17)18/h1-9,17-18H,10H2
• InChIKey: UXSDJFGNRVVDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(benzyloxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(benzyloxy)carbonyl]phenylboronic acid
• Synonyms: 4-Benzyloxycarbonylbenzeneboronic acid; 4-Benzyloxycarbonylphenylboronic acid

Database IDs

• CAS Number: 184000-11-1
• MDL Number: MFCD02179442
• PubChem SID: 160996135
• PubChem CID: 2773251

CALCULATED PROPERTIES

• Acid pKa: 8.509284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5635774
• LogD (pH = 7.4): 3.5316498
• Log P: 3.564
• Molar Refractivity: 67.2414 cm^3
• Polarizability: 27.541142 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%