(6-bromohexyl)boronic acid

• ChemBase ID: 140790
• Molecular Formular: C6H14BBrO2
• Molecular Mass: 208.88916
• Monoisotopic Mass: 208.02702209
• SMILES: B(CCCCCCBr)(O)O
• Canonical SMILES: BrCCCCCCB(O)O
• InChI: InChI=1S/C6H14BBrO2/c8-6-4-2-1-3-5-7(9)10/h9-10H,1-6H2
• InChIKey: BGHGWFMYADQHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromohexyl)boronic acid
• IUPAC Traditional name: 6-bromohexylboronic acid
• Synonyms: 6-Bromohexylboronic acid; 6-溴己基硼酸

Database IDs

• CAS Number: 148562-12-3
• MDL Number: MFCD10000908
• PubChem SID: 162235030
• PubChem CID: 46739068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0264
• LogD (pH = 7.4): 2.0264
• Log P: 2.0264
• Molar Refractivity: 41.8767 cm^3
• Polarizability: 17.765396 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-83 °C

Safety Information

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

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C6H14BBrO2

DETAILS

Sigma Aldrich - 695009

Packaging
1, 5 g in glass bottle