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

• ChemBase ID: 142458
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1cc(ccc1OCC(C)C)C)(O)O
• Canonical SMILES: CC(COc1ccc(cc1B(O)O)C)C
• InChI: InChI=1S/C11H17BO3/c1-8(2)7-15-11-5-4-9(3)6-10(11)12(13)14/h4-6,8,13-14H,7H2,1-3H3
• InChIKey: DJGCEUCMCLMRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-methyl-2-(2-methylpropoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-methyl-2-(2-methylpropoxy)phenylboronic acid
• Synonyms: 2-Isobutoxy-5-methylphenylboronic acid; 2-异丁氧基-5-甲基苯硼酸

Database IDs

• CAS Number: 870778-94-2
• MDL Number: MFCD07784351
• PubChem SID: 24883811; 162236687
• PubChem CID: 16217904

CALCULATED PROPERTIES

• Acid pKa: 8.432847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.067696
• LogD (pH = 7.4): 3.0298903
• Log P: 3.0682
• Molar Refractivity: 55.8521 cm^3
• Polarizability: 23.339397 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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

• Empirical Formula (Hill Notation): C11H17BO3

DETAILS

Sigma Aldrich - 651230

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle