[2-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 142300
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1ccccc1OCC(C)C)(O)O
• Canonical SMILES: CC(COc1ccccc1B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-8(2)7-14-10-6-4-3-5-9(10)11(12)13/h3-6,8,12-13H,7H2,1-2H3
• InChIKey: WROPRHAJDSQMRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(2-methylpropoxy)phenylboronic acid
• Synonyms: 2-Isobutoxyphenylboronic acid; 2-ISOBUTOXYPHENYLBORONIC ACID; 2-异丁氧基苯硼酸

Database IDs

• CAS Number: 833486-92-3
• MDL Number: MFCD06411371
• PubChem SID: 162236530; 24883398
• PubChem CID: 16217827

CALCULATED PROPERTIES

• Acid pKa: 8.419733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6004808
• LogD (pH = 7.4): 2.5615673
• Log P: 2.601
• Molar Refractivity: 50.8109 cm^3
• Polarizability: 21.575155 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H15BO3

DETAILS

Sigma Aldrich - 645745

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle