(3-bromo-2-butoxyphenyl)boronic acid

• ChemBase ID: 139562
• Molecular Formular: C10H14BBrO3
• Molecular Mass: 272.93136
• Monoisotopic Mass: 272.02193671
• SMILES: B(c1cccc(c1OCCCC)Br)(O)O
• Canonical SMILES: CCCCOc1c(Br)cccc1B(O)O
• InChI: InChI=1S/C10H14BBrO3/c1-2-3-7-15-10-8(11(13)14)5-4-6-9(10)12/h4-6,13-14H,2-3,7H2,1H3
• InChIKey: HKYOOGBELZHMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-butoxyphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-2-butoxyphenylboronic acid
• Synonyms: 3-Bromo-2-butoxyphenylboronic acid; 3-BROMO-2-BUTOXYPHENYLBORONIC ACID; (3-Bromo-2-butoxyphenyl)boronic acid; 3-溴-2-丁氧基苯硼酸

Database IDs

• CAS Number: 480425-34-1
• MDL Number: MFCD04974101
• PubChem SID: 162233810; 24881371
• PubChem CID: 4115415

CALCULATED PROPERTIES

• Acid pKa: 8.343441
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3856812
• LogD (pH = 7.4): 3.3396857
• Log P: 3.3863
• Molar Refractivity: 58.5631 cm^3
• Polarizability: 24.389647 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °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: 95+%; 98%
• Linear Formula: BrC6H3(O(CH2)3CH3)B(OH)2

DETAILS

Sigma Aldrich - 592129

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