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

• ChemBase ID: 32876
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: c1c(ccc(c1)B(O)O)C(=O)OC(C)C
• Canonical SMILES: OB(c1ccc(cc1)C(=O)OC(C)C)O
• InChI: InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-3-5-9(6-4-8)11(13)14/h3-7,13-14H,1-2H3
• InChIKey: NIQHFKWRHJZMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(propan-2-yloxy)carbonyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(isopropoxycarbonyl)phenylboronic acid
• Synonyms: 4-(Isopropoxycarbonyl)benzeneboronic acid 98%; 4-Isopropoxycarbonylphenylboronic acid

Database IDs

• CAS Number: 342002-82-8
• MDL Number: MFCD02259385
• PubChem SID: 160996183
• PubChem CID: 2734703

CALCULATED PROPERTIES

• Acid pKa: 8.509623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5425777
• LogD (pH = 7.4): 2.5106742
• Log P: 2.543
• Molar Refractivity: 51.7962 cm^3
• Polarizability: 21.646862 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111°C (dec); 111(dec.)°C

Safety Information

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

Product Information

• Purity: 98%