[4-(3-hydroxypropyl)phenyl]boronic acid

• ChemBase ID: 88070
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1ccc(cc1)CCCO)(O)O
• Canonical SMILES: OCCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11-13H,1-2,7H2
• InChIKey: KCRVWMBFIDPDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-hydroxypropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-hydroxypropyl)phenylboronic acid
• Synonyms: 4-(3-Hydroxypropyl)benzeneboronic acid 96%; 4-(3-HYDROXYPROPYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850568-48-8
• MDL Number: MFCD04973734
• PubChem SID: 162075110
• PubChem CID: 5151342

CALCULATED PROPERTIES

• Acid pKa: 8.846508
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4523056
• LogD (pH = 7.4): 1.4373195
• Log P: 1.4525
• Molar Refractivity: 46.7754 cm^3
• Polarizability: 19.598082 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%