[3,5-dimethyl-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 139459
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1cc(c(c(c1)C)OC(C)C)C)(O)O
• Canonical SMILES: OB(c1cc(C)c(c(c1)C)OC(C)C)O
• InChI: InChI=1S/C11H17BO3/c1-7(2)15-11-8(3)5-10(12(13)14)6-9(11)4/h5-7,13-14H,1-4H3
• InChIKey: OESNXDCMAFEMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-dimethyl-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-isopropoxy-3,5-dimethylphenylboronic acid
• Synonyms: 3,5-Dimethyl-4-isopropoxyphenylboronic acid; 3,5-DIMETHYL-4-ISOPROPOXYPHENYLBORONIC ACID; 3,5-二甲基-4-异丙氧基苯基硼酸

Database IDs

• CAS Number: 849062-16-4
• MDL Number: MFCD06798063
• PubChem SID: 162233707; 24881715
• PubChem CID: 16217511

CALCULATED PROPERTIES

• Acid pKa: 8.916425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0769346
• LogD (pH = 7.4): 3.0641437
• Log P: 3.0771
• Molar Refractivity: 56.3165 cm^3
• Polarizability: 23.261976 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-210 °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): C11H17BO3

DETAILS

Sigma Aldrich - 597732

Packaging
1, 10 g in glass bottle