[4-(cyclopropylmethoxy)phenyl]boronic acid

• ChemBase ID: 91470
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: O(c1ccc(cc1)B(O)O)CC1CC1
• Canonical SMILES: OB(c1ccc(cc1)OCC1CC1)O
• InChI: InChI=1S/C10H13BO3/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8,12-13H,1-2,7H2
• InChIKey: AYJVDOMUBHORKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyclopropylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyclopropylmethoxy)phenylboronic acid
• Synonyms: 4-(Cyclopropylmethoxy)benzeneboronic acid; [4-(cyclopropylmethoxy)phenyl]boranediol

Database IDs

• CAS Number: 411229-67-9
• MDL Number: MFCD04039017
• PubChem SID: 162078169
• PubChem CID: 4198746

CALCULATED PROPERTIES

• Acid pKa: 8.878954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0968196
• LogD (pH = 7.4): 2.0828948
• Log P: 2.097
• Molar Refractivity: 49.0087 cm^3
• Polarizability: 20.84483 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.487

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%