[(1E)-4-methylpent-1-en-1-yl]boronic acid

• ChemBase ID: 296509
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.97722
• Monoisotopic Mass: 128.10086006
• SMILES: B(/C=C/CC(C)C)(O)O
• Canonical SMILES: OB(/C=C/CC(C)C)O
• InChI: InChI=1S/C6H13BO2/c1-6(2)4-3-5-7(8)9/h3,5-6,8-9H,4H2,1-2H3/b5-3+
• InChIKey: OLTGERMANPOCTC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-4-methylpent-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1E)-4-methylpent-1-en-1-ylboronic acid
• Synonyms: 4-Methyl-1-pentenylboronic acid; 4-甲基-1-戊烯硼酸

Database IDs

• CAS Number: 214907-33-2
• MDL Number: MFCD01074680
• PubChem SID: 180682040
• PubChem CID: 6081507

CALCULATED PROPERTIES

• Acid pKa: 9.876443
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0329819
• LogD (pH = 7.4): 2.0315604
• Log P: 2.033
• Molar Refractivity: 34.0356 cm^3
• Polarizability: 14.76328 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%