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

• ChemBase ID: 76512
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1cc(ccc1)CCCO)(O)O
• Canonical SMILES: OCCCc1cccc(c1)B(O)O
• InChI: InChI=1S/C9H13BO3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11-13H,2,4,6H2
• InChIKey: OTCBPHAZRFXGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-hydroxypropyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-hydroxypropyl)phenylboronic acid
• Synonyms: 3-(3-Boronophenyl)propan-1-ol; 3-(3-Hydroxyprop-1-yl)benzeneboronic acid; [3-(3-HYDROXYPROPYL)PHENYL]BORONIC ACID

Database IDs

• CAS Number: 736989-98-3
• MDL Number: MFCD04115650
• PubChem SID: 162041416
• PubChem CID: 3672173

CALCULATED PROPERTIES

• Acid pKa: 8.769671
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4522679
• LogD (pH = 7.4): 1.4344418
• Log P: 1.4525
• Molar Refractivity: 46.7754 cm^3
• Polarizability: 19.597845 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%