(2-methylpropyl)boronic acid

• ChemBase ID: 12413
• Molecular Formular: C4H11BO2
• Molecular Mass: 101.93994
• Monoisotopic Mass: 102.08520999
• SMILES: C(C(C)C)B(O)O
• Canonical SMILES: OB(CC(C)C)O
• InChI: InChI=1S/C4H11BO2/c1-4(2)3-5(6)7/h4,6-7H,3H2,1-2H3
• InChIKey: ZAZPDOYUCVFPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)boronic acid
• IUPAC Traditional name: 2-methylpropylboronic acid
• Synonyms: Isobutylboronic acid; Isobutaneboronic acid; (2-Methylpropyl)boronic acid; 2-Methylprop-1-ylboronic acid; (2-methylpropyl)boranediol; 异丁基硼酸; (2-甲基丙基)硼酸

Database IDs

• CAS Number: 84110-40-7
• MDL Number: MFCD00134156
• PubChem SID: 24861382; 160975720
• PubChem CID: 2734395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1049036
• LogD (pH = 7.4): 1.0897735
• Log P: 1.1051
• Molar Refractivity: 24.6591 cm^3
• Polarizability: 11.321108 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.842198

PROPERTIES

Physical Property

• Melting Point: 108 - 111°C; 108-110°C; 108-111 °C(lit.); 108-111°C
• Hydrophobicity(logP): 1.143

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%
• Linear Formula: (CH3)2CHCH2B(OH)2

DETAILS

Sigma Aldrich - 346225

Packaging
1, 5 g in glass bottle