(4-cyclopropanecarbonylphenyl)boronic acid

• ChemBase ID: 291051
• Molecular Formular: C10H11BO3
• Molecular Mass: 190.00354
• Monoisotopic Mass: 190.08012461
• SMILES: O=C(c1ccc(B(O)O)cc1)C1CC1
• Canonical SMILES: OB(c1ccc(cc1)C(=O)C1CC1)O
• InChI: InChI=1S/C10H11BO3/c12-10(7-1-2-7)8-3-5-9(6-4-8)11(13)14/h3-7,13-14H,1-2H2
• InChIKey: WIROHRLGTDEXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclopropanecarbonylphenyl)boronic acid
• IUPAC Traditional name: 4-cyclopropanecarbonylphenylboronic acid
• Synonyms: (4-(Cyclopropanecarbonyl)phenyl)boronic acid; 4-(CYCLOPROPYLCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 959861-28-0
• PubChem SID: 180676582
• PubChem CID: 53216736

CALCULATED PROPERTIES

• Acid pKa: 8.571509
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6345338
• LogD (pH = 7.4): 1.606732
• Log P: 1.6349
• Molar Refractivity: 48.4055 cm^3
• Polarizability: 20.22245 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%