(4-chloro-3-cyanophenyl)boronic acid

• ChemBase ID: 92683
• Molecular Formular: C7H5BClNO2
• Molecular Mass: 181.3841
• Monoisotopic Mass: 181.01018649
• SMILES: B(c1cc(c(cc1)Cl)C#N)(O)O
• Canonical SMILES: N#Cc1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C7H5BClNO2/c9-7-2-1-6(8(11)12)3-5(7)4-10/h1-3,11-12H
• InChIKey: PRPLADNLEYNYFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-cyanophenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-cyanophenylboronic acid
• Synonyms: (4-Chloro-3-cyanophenyl)boronic acid; 5-Borono-2-chlorobenzonitrile; 4-Chloro-3-cyanobenzeneboronic acid 97+%; 4-Chloro-3-cyanophenylboronic acid; 4-Chloro-3-cyanobenzeneboronic acid; 4-Chloro-3-cyanophenylboronic acid; 4-氯-3-氰基苯硼酸

Database IDs

• CAS Number: 871332-95-5
• MDL Number: MFCD08056360
• PubChem SID: 162079381
• PubChem CID: 44119831

CALCULATED PROPERTIES

• Acid pKa: 8.628481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9724787
• LogD (pH = 7.4): 1.9479988
• Log P: 1.9728
• Molar Refractivity: 41.1299 cm^3
• Polarizability: 17.29032 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-304°C; 300-304°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%