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

• ChemBase ID: 88842
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1c(cc(cc1)OC(C)C)C)(O)O
• Canonical SMILES: CC(Oc1ccc(c(c1)C)B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-7(2)14-9-4-5-10(11(12)13)8(3)6-9/h4-7,12-13H,1-3H3
• InChIKey: OEBXBUNQDNBWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-isopropoxy-2-methylphenylboronic acid
• Synonyms: 4-Isopropoxy-2-methylbenzeneboronic acid 98%; 4-ISOPROPOXY-2-METHYLPHENYLBORONIC ACID; 4-Isopropoxy-2-methylphenylboronic acid; 4-异丙氧基-2-甲基苯硼酸

Database IDs

• CAS Number: 871126-21-5
• MDL Number: MFCD07363788
• PubChem SID: 162075740; 24884278
• PubChem CID: 16218044

CALCULATED PROPERTIES

• Acid pKa: 8.945608
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6097453
• LogD (pH = 7.4): 2.5977738
• Log P: 2.6099
• Molar Refractivity: 51.2753 cm^3
• Polarizability: 21.496275 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C; 112-116 °C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3

Product Information

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

DETAILS

Sigma Aldrich - 657328

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