(3-bromo-2-butoxy-5-methylphenyl)boronic acid

• ChemBase ID: 139456
• Molecular Formular: C11H16BBrO3
• Molecular Mass: 286.95794
• Monoisotopic Mass: 286.03758677
• SMILES: B(c1cc(cc(c1OCCCC)Br)C)(O)O
• Canonical SMILES: CCCCOc1c(Br)cc(cc1B(O)O)C
• InChI: InChI=1S/C11H16BBrO3/c1-3-4-5-16-11-9(12(14)15)6-8(2)7-10(11)13/h6-7,14-15H,3-5H2,1-2H3
• InChIKey: AQZXOJQXDSSZCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-butoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-butoxy-5-methylphenylboronic acid
• Synonyms: 3-Bromo-2-butoxy-5-methylphenylboronic acid; 3-BROMO-2-BUTOXY-5-METHYLPHENYLBORONIC ACID; 3-溴-2-丁氧基-5-甲基苯硼酸

Database IDs

• CAS Number: 870718-03-9
• MDL Number: MFCD04974113
• PubChem SID: 162233704; 24881656
• PubChem CID: 4339837

CALCULATED PROPERTIES

• Acid pKa: 8.35703
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8529
• LogD (pH = 7.4): 3.80825
• Log P: 3.8535
• Molar Refractivity: 63.6043 cm^3
• Polarizability: 26.137098 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °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: BrC6H2[O)CH2)3CH3](CH3)B(OH)2

DETAILS

Sigma Aldrich - 596841

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle