(4-chloro-3-formamidophenyl)boronic acid

• ChemBase ID: 298418
• Molecular Formular: C7H7BClNO3
• Molecular Mass: 199.39938
• Monoisotopic Mass: 199.02075117
• SMILES: B(c1ccc(c(c1)NC=O)Cl)(O)O
• Canonical SMILES: O=CNc1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C7H7BClNO3/c9-6-2-1-5(8(12)13)3-7(6)10-4-11/h1-4,12-13H,(H,10,11)
• InChIKey: IMBDLWQTTVPUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-formamidophenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-formamidophenylboronic acid
• Synonyms: 2-Chloro-5-boronobenzamide; 3-Carbamoyl-4-chlorophenylboronic acid; 4-Chloro-3-carbamoylbenzeneboronic acid; 4-氯-3-氨甲酰基苯硼酸

Database IDs

• CAS Number: 871332-67-1
• MDL Number: MFCD07363796
• PubChem SID: 180683949
• PubChem CID: 73995572

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.672352
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3816097
• LogD (pH = 7.4): 1.3594213
• Log P: 1.3819
• Molar Refractivity: 45.7808 cm^3
• Polarizability: 18.533339 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 242-246°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%