[3-methyl-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 32875
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: c1(cc(c(cc1)OC(C)C)C)B(O)O
• Canonical SMILES: CC(Oc1ccc(cc1C)B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-7(2)14-10-5-4-9(11(12)13)6-8(10)3/h4-7,12-13H,1-3H3
• InChIKey: XRGBZDZYYQVOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-isopropoxy-3-methylphenylboronic acid
• Synonyms: 4-Isopropoxy-3-methylphenylboronic acid; 4-Isopropoxy-3-methylbenzeneboronic acid 97%

Database IDs

• CAS Number: 850568-09-1
• MDL Number: MFCD06659871
• PubChem SID: 160996182
• PubChem CID: 23005368

CALCULATED PROPERTIES

• Acid pKa: 8.896801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.609727
• LogD (pH = 7.4): 2.596354
• Log P: 2.6099
• Molar Refractivity: 51.2753 cm^3
• Polarizability: 21.49642 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%