(4-chloronaphthalen-1-yl)boronic acid

• ChemBase ID: 246624
• Molecular Formular: C10H8BClO2
• Molecular Mass: 206.43332
• Monoisotopic Mass: 206.03058758
• SMILES: c1(c2c(c(cc1)Cl)cccc2)B(O)O
• Canonical SMILES: OB(c1ccc(c2c1cccc2)Cl)O
• InChI: InChI=1S/C10H8BClO2/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,13-14H
• InChIKey: PIHWNQAUHGAUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloronaphthalen-1-yl)boronic acid
• IUPAC Traditional name: 4-chloronaphthalen-1-ylboronic acid
• Synonyms: (4-chloronaphthalen-1-yl)boronic acid

Database IDs

• MDL Number: MFCD18411295
• PubChem SID: 164302534
• PubChem CID: 45116892

CALCULATED PROPERTIES

• Acid pKa: 8.590108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1596491
• LogD (pH = 7.4): 3.132977
• Log P: 3.16
• Molar Refractivity: 51.8585 cm^3
• Polarizability: 22.926277 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.482

Product Information

• Purity: 95%