(4-butoxy-2-methylphenyl)boronic acid

• ChemBase ID: 139559
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1ccc(cc1C)OCCCC)(O)O
• Canonical SMILES: CCCCOc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C11H17BO3/c1-3-4-7-15-10-5-6-11(12(13)14)9(2)8-10/h5-6,8,13-14H,3-4,7H2,1-2H3
• InChIKey: CSHDCDLMFFZDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butoxy-2-methylphenyl)boronic acid
• IUPAC Traditional name: 4-butoxy-2-methylphenylboronic acid
• Synonyms: 4-BUTOXY-2-METHYLPHENYLBORONIC ACID; 4-Butoxy-2-methylphenylboronic acid; 4-丁氧基-2-甲基苯基硼酸

Database IDs

• CAS Number: 845551-43-1
• MDL Number: MFCD05664325
• PubChem SID: 162233807; 24881524
• PubChem CID: 16217472

CALCULATED PROPERTIES

• Acid pKa: 8.947585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0615458
• LogD (pH = 7.4): 3.0496283
• Log P: 3.0617
• Molar Refractivity: 55.9815 cm^3
• Polarizability: 23.338491 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-128 °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 - 594628

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