{3-[(propan-2-yloxy)carbonyl]phenyl}boronic acid

• ChemBase ID: 10041
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: c1(cc(ccc1)C(=O)OC(C)C)B(O)O
• Canonical SMILES: CC(OC(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3
• InChIKey: HXVODQWMURGQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(propan-2-yloxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(isopropoxycarbonyl)phenylboronic acid
• Synonyms: 3-Isopropoxycarbonylphenylboronic acid; 3-(ISOPROPOXYCARBONYL)PHENYLBORONIC ACID; 3-(Isopropoxycarbonyl)benzeneboronic acid 98%

Database IDs

• CAS Number: 342002-80-6
• MDL Number: MFCD02093047
• PubChem SID: 160973348
• PubChem CID: 2734363

CALCULATED PROPERTIES

• Acid pKa: 8.573429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5426354
• LogD (pH = 7.4): 2.514953
• Log P: 2.543
• Molar Refractivity: 51.7962 cm^3
• Polarizability: 21.645933 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

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

Product Information

• Purity: 97%; 98%