(2-butoxy-5-methylphenyl)boronic acid

• ChemBase ID: 145119
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1cc(ccc1OCCCC)C)(O)O
• Canonical SMILES: CCCCOc1ccc(cc1B(O)O)C
• InChI: InChI=1S/C11H17BO3/c1-3-4-7-15-11-6-5-9(2)8-10(11)12(13)14/h5-6,8,13-14H,3-4,7H2,1-2H3
• InChIKey: MIFKETUXFNRADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2-butoxy-5-methylphenylboronic acid
• Synonyms: 2-Butoxy-5-methylphenylboronic acid; 2-BUTOXY-5-METHYLPHENYLBORONIC ACID; 2-丁氧基-5-甲基苯基硼酸

Database IDs

• CAS Number: 480438-72-0
• MDL Number: MFCD04974068
• PubChem SID: 162239329; 24880252
• PubChem CID: 3611527

CALCULATED PROPERTIES

• Acid pKa: 8.433081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0611963
• LogD (pH = 7.4): 3.0234098
• Log P: 3.0617
• Molar Refractivity: 55.9815 cm^3
• Polarizability: 23.339409 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-90 °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%
• Linear Formula: H3C6H3[O(CH2)3]CH3

DETAILS

Sigma Aldrich - 565679

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