[4-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 142338
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1ccc(cc1)OCC(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OCC(C)C)O
• InChI: InChI=1S/C10H15BO3/c1-8(2)7-14-10-5-3-9(4-6-10)11(12)13/h3-6,8,12-13H,7H2,1-2H3
• InChIKey: UCIPLLNDFCCBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methylpropoxy)phenylboronic acid
• Synonyms: 4-ISOBUTOXYPHENYLBORONIC ACID; p-Isobutoxyphenylboronic acid; 4-Isobutoxyphenylboronic acid; 4-异丁氧基苯硼酸

Database IDs

• CAS Number: 153624-44-3
• MDL Number: MFCD06798083
• PubChem SID: 162236568; 24883040
• PubChem CID: 16217773

CALCULATED PROPERTIES

• Acid pKa: 8.87897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6008196
• LogD (pH = 7.4): 2.5868952
• Log P: 2.601
• Molar Refractivity: 50.8109 cm^3
• Polarizability: 21.57288 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-104 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• 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 - 639605

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