(5-bromopentyl)boronic acid

• ChemBase ID: 140843
• Molecular Formular: C5H12BBrO2
• Molecular Mass: 194.86258
• Monoisotopic Mass: 194.01137202
• SMILES: B(CCCCCBr)(O)O
• Canonical SMILES: BrCCCCCB(O)O
• InChI: InChI=1S/C5H12BBrO2/c7-5-3-1-2-4-6(8)9/h8-9H,1-5H2
• InChIKey: RCBNHBWNONFWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromopentyl)boronic acid
• IUPAC Traditional name: 5-bromopentylboronic acid
• Synonyms: 5-Bromopentylboronic acid; 5-溴戊基硼酸

Database IDs

• CAS Number: 120986-85-8
• MDL Number: MFCD10000909
• PubChem SID: 162235081
• PubChem CID: 14316435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6301
• LogD (pH = 7.4): 1.6301
• Log P: 1.6301
• Molar Refractivity: 37.2757 cm^3
• Polarizability: 15.962112 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥94%
• Empirical Formula (Hill Notation): C5H12BBrO2

DETAILS

Sigma Aldrich - 695661

Application
May contain various amounts of anhydride
Packaging
1, 5 g in glass bottle