(4-bromobutyl)boronic acid

• ChemBase ID: 141596
• Molecular Formular: C4H10BBrO2
• Molecular Mass: 180.836
• Monoisotopic Mass: 179.99572196
• SMILES: B(CCCCBr)(O)O
• Canonical SMILES: BrCCCCB(O)O
• InChI: InChI=1S/C4H10BBrO2/c6-4-2-1-3-5(7)8/h7-8H,1-4H2
• InChIKey: VYJXKSGBEKVCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromobutyl)boronic acid
• IUPAC Traditional name: 4-bromobutylboronic acid
• Synonyms: 4-Bromobutylboronic acid; 4-溴丁基硼酸

Database IDs

• CAS Number: 61632-72-2
• MDL Number: MFCD10000895
• PubChem SID: 162235830
• PubChem CID: 14316432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2338
• LogD (pH = 7.4): 1.2338
• Log P: 1.2338
• Molar Refractivity: 32.6747 cm^3
• Polarizability: 14.166608 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-83 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C4H10BBrO2

DETAILS

Sigma Aldrich - 691607

Packaging
1 g in glass bottle
Application
Reactant for:
• Stereoselective preparation of chiral tertiary alkylamines via amination with tetrachlorosilane and alkyl azides1