5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol

• ChemBase ID: 243222
• Molecular Formular: C7H6BClO2
• Molecular Mass: 168.38534
• Monoisotopic Mass: 168.01493751
• SMILES: B1(c2c(CO1)cc(cc2)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)COB2O
• InChI: InChI=1S/C7H6BClO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3,10H,4H2
• InChIKey: HMAFTPZYFJFEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol
• IUPAC Traditional name: 5-chloro-3H-2,1-benzoxaborol-1-ol
• Synonyms: 5-chloro-1,3-dihydro-2,1-benzoxaborol-1-ol

Database IDs

• MDL Number: MFCD18633195
• PubChem SID: 164299132
• PubChem CID: 11845944

CALCULATED PROPERTIES

• Acid pKa: 8.856846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6155102
• LogD (pH = 7.4): 2.6008732
• Log P: 2.6157
• Molar Refractivity: 38.4452 cm^3
• Polarizability: 16.60031 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%