(2,6-dichlorophenyl)boronic acid

• ChemBase ID: 9375
• Molecular Formular: C6H5BCl2O2
• Molecular Mass: 190.8197
• Monoisotopic Mass: 189.97596516
• SMILES: c1ccc(c(c1Cl)B(O)O)Cl
• Canonical SMILES: OB(c1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C6H5BCl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,10-11H
• InChIKey: CXDPUSMFYPQXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichlorophenyl)boronic acid
• IUPAC Traditional name: 2,6-dichlorophenylboronic acid
• Synonyms: 2,6-Dichlorophenylboronic acid; 2,6-Dichlorophenylboronic acid; 2,6-Dichlorobenzeneboronic acid; 2,6-Dichlorobenzeneboronic acid; 2,6-二氯苯硼酸

Database IDs

• CAS Number: 73852-17-2
• EC Number: 000-000-0
• MDL Number: MFCD00064869
• Beilstein Number: 4802506
• PubChem SID: 160972682
• PubChem CID: 2734332

CALCULATED PROPERTIES

• Acid pKa: 8.07753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.674659
• LogD (pH = 7.4): 2.5933368
• Log P: 2.6758
• Molar Refractivity: 40.2131 cm^3
• Polarizability: 17.364265 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-152°C; 151-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 98%