[2-(cyclopropylmethoxy)phenyl]boronic acid

• ChemBase ID: 91468
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: B(c1c(cccc1)OCC1CC1)(O)O
• Canonical SMILES: OB(c1ccccc1OCC1CC1)O
• InChI: InChI=1S/C10H13BO3/c12-11(13)9-3-1-2-4-10(9)14-7-8-5-6-8/h1-4,8,12-13H,5-7H2
• InChIKey: FWFQJSWJLZPMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclopropylmethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(cyclopropylmethoxy)phenylboronic acid
• Synonyms: 2-(Cyclopropylmethoxy)benzeneboronic acid; [2-(cyclopropylmethoxy)phenyl]boranediol; 2-(CYCLOPROPYLMETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1050510-36-5
• MDL Number: MFCD04039015
• PubChem SID: 162078167
• PubChem CID: 4198748

CALCULATED PROPERTIES

• Acid pKa: 8.419716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0964806
• LogD (pH = 7.4): 2.0575657
• Log P: 2.097
• Molar Refractivity: 49.0087 cm^3
• Polarizability: 20.847088 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.487

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%