(2,3,5-trichlorophenyl)boronic acid

• ChemBase ID: 92331
• Molecular Formular: C6H4BCl3O2
• Molecular Mass: 225.26476
• Monoisotopic Mass: 223.93699281
• SMILES: B(c1c(c(cc(c1)Cl)Cl)Cl)(O)O
• Canonical SMILES: Clc1cc(Cl)c(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H4BCl3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,11-12H
• InChIKey: OPBCCRZCYTUJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5-trichlorophenyl)boronic acid
• IUPAC Traditional name: 2,3,5-trichlorophenylboronic acid
• Synonyms: 2,3,5-TRICHLOROPHENYLBORONIC ACID; 2,3,5-Trichlorophenylboronic acid; 2,3,5-Trichlorobenzeneboronic acid; 2,3,5-Trichlorobenzeneboronic acid; 2,3,5-三氯苯硼酸

Database IDs

• CAS Number: 212779-19-6
• EC Number: 000-000-0
• MDL Number: MFCD01630856
• PubChem SID: 162079029
• PubChem CID: 5106508

CALCULATED PROPERTIES

• Acid pKa: 8.230053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1929965
• LogD (pH = 7.4): 3.1341898
• Log P: 3.1938
• Molar Refractivity: 45.0179 cm^3
• Polarizability: 19.337734 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 245°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%