[3-(2-methylpropoxy)phenyl]boronic acid

• ChemBase ID: 142301
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cccc(c1)OCC(C)C)(O)O
• Canonical SMILES: CC(COc1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8,12-13H,7H2,1-2H3
• InChIKey: TZOSYEUNKIDTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-methylpropoxy)phenylboronic acid
• Synonyms: 3-ISOBUTOXYPHENYLBORONIC ACID; 3-Isobutoxyphenylboronic acid; 3-异丁氧基苯硼酸

Database IDs

• CAS Number: 849052-21-7
• MDL Number: MFCD06411370
• PubChem SID: 162236531; 24883397
• PubChem CID: 16217826

CALCULATED PROPERTIES

• Acid pKa: 8.655396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.600698
• LogD (pH = 7.4): 2.57765
• Log P: 2.601
• Molar Refractivity: 50.8109 cm^3
• Polarizability: 21.573267 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-95 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 645737

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