(hex-1-en-1-yl)boronic acid

• ChemBase ID: 74777
• Molecular Formular: C6H13BO2
• Molecular Mass: 127.97722
• Monoisotopic Mass: 128.10086006
• SMILES: B(/C=C/CCCC)(O)O
• Canonical SMILES: CCCC/C=C/B(O)O
• InChI: InChI=1S/C6H13BO2/c1-2-3-4-5-6-7(8)9/h5-6,8-9H,2-4H2,1H3
• InChIKey: GWFKSQSXNUNYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (hex-1-en-1-yl)boronic acid; [(1E)-hex-1-en-1-yl]boronic acid
• IUPAC Traditional name: hex-1-en-1-ylboronic acid; (1E)-hex-1-en-1-ylboronic acid
• Synonyms: (E)-(Hexen-1-yl)boronic acid 98%; E-HEXEN-1-YLBORONIC ACID; trans-1-Hexen-1-ylboronic acid; 反式-1-己烯-1-基硼酸

Database IDs

• CAS Number: 42599-18-8
• MDL Number: MFCD01074553
• PubChem SID: 162039695
• PubChem CID: 5326225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0987818
• LogD (pH = 7.4): 2.0973613
• Log P: 2.0988
• Molar Refractivity: 34.088 cm^3
• Polarizability: 14.76328 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.876737

PROPERTIES

Physical Property

• Melting Point: 62-63°C; 62-63°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%