{4-[1-(hydroxymethyl)cyclopropyl]phenyl}boronic acid

• ChemBase ID: 291626
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: OCC1(c2ccc(B(O)O)cc2)CC1
• Canonical SMILES: OCC1(CC1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BO3/c12-7-10(5-6-10)8-1-3-9(4-2-8)11(13)14/h1-4,12-14H,5-7H2
• InChIKey: RSZPBFYCGLSBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(hydroxymethyl)cyclopropyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(hydroxymethyl)cyclopropyl]phenylboronic acid
• Synonyms: (4-(1-(Hydroxymethyl)cyclopropyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-10-4
• MDL Number: MFCD12546571
• PubChem SID: 180677157
• PubChem CID: 46739662

CALCULATED PROPERTIES

• Acid pKa: 8.801475
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4602844
• LogD (pH = 7.4): 1.4436926
• Log P: 1.4605
• Molar Refractivity: 49.2419 cm^3
• Polarizability: 20.70869 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%