(4-chloro-3-nitrophenyl)boronic acid

• ChemBase ID: 32846
• Molecular Formular: C6H5BClNO4
• Molecular Mass: 201.3722
• Monoisotopic Mass: 201.00001573
• SMILES: c1(cc(c(cc1)Cl)[N+](=O)[O-])B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])Cl)O
• InChI: InChI=1S/C6H5BClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
• InChIKey: LQCCRPUZTXKDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-nitrophenylboronic acid
• Synonyms: 4-Chloro-3-nitrophenylboronic acid; 4-Chloro-3-nitrobenzeneboronic acid; 4-Chloro-3-nitrophenylboronic acid; 5-Borono-2-chloronitrobenzene; 4-Chloro-3-nitrobenzeneboronic acid; (4-Chloro-3-nitrophenyl)boronic acid; 4-氯-3-硝基苯硼酸

Database IDs

• CAS Number: 151169-67-4
• MDL Number: MFCD02258950
• PubChem SID: 160996153
• PubChem CID: 5006651

CALCULATED PROPERTIES

• Acid pKa: 8.415885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.110876
• LogD (pH = 7.4): 2.071633
• Log P: 2.1114
• Molar Refractivity: 41.7288 cm^3
• Polarizability: 17.461338 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275°C; ca 275°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; 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: 97%; 98%