[(1E)-5-chloropent-1-en-1-yl]boronic acid

• ChemBase ID: 64165
• Molecular Formular: C5H10BClO2
• Molecular Mass: 148.3957
• Monoisotopic Mass: 148.04623764
• SMILES: B(/C=C/CCCCl)(O)O
• Canonical SMILES: ClCCC/C=C/B(O)O
• InChI: InChI=1S/C5H10BClO2/c7-5-3-1-2-4-6(8)9/h2,4,8-9H,1,3,5H2/b4-2+
• InChIKey: AWQUWTLNJDUEMT-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-5-chloropent-1-en-1-yl]boronic acid
• IUPAC Traditional name: (1E)-5-chloropent-1-en-1-ylboronic acid
• Synonyms: (E)-5-Chloro-1-penteneboronic acid; (E)-(5-Chloropent-1-en-1-yl)boronic acid

Database IDs

• CAS Number: 37490-32-7
• MDL Number: MFCD01074658
• PubChem SID: 162029904
• PubChem CID: 5846162

CALCULATED PROPERTIES

• Acid pKa: 9.876693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7020818
• LogD (pH = 7.4): 1.7006612
• Log P: 1.7021
• Molar Refractivity: 34.4667 cm^3
• Polarizability: 14.764918 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%