(4-chloro-2-formylphenyl)boronic acid

• ChemBase ID: 32841
• Molecular Formular: C7H6BClO3
• Molecular Mass: 184.38474
• Monoisotopic Mass: 184.00985213
• SMILES: c1(c(cc(cc1)Cl)C=O)B(O)O
• Canonical SMILES: O=Cc1cc(Cl)ccc1B(O)O
• InChI: InChI=1S/C7H6BClO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4,11-12H
• InChIKey: BTQFQGHQBOWNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-formylphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2-formylphenylboronic acid
• Synonyms: 4-Chloro-2-formylphenylboronic acid; 2-Borono-5-chlorobenzaldehyde; 4-Chloro-2-formylbenzeneboronic acid; 4-Chloro-2-formylbenzeneboronic acid 98%; 4-Chloro-2-formylphenylboronic acid; 4-氯-2-醛基苯硼酸

Database IDs

• CAS Number: 913835-76-4
• MDL Number: MFCD08689492
• PubChem SID: 160996148
• PubChem CID: 23730425

CALCULATED PROPERTIES

• Acid pKa: 8.347748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8326871
• LogD (pH = 7.4): 1.7871203
• Log P: 1.8333
• Molar Refractivity: 41.9923 cm^3
• Polarizability: 17.355955 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C; 132-134°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 98%