(2-chloro-5-nitrophenyl)boronic acid

• ChemBase ID: 32687
• Molecular Formular: C6H5BClNO4
• Molecular Mass: 201.3722
• Monoisotopic Mass: 201.00001573
• SMILES: c1(ccc(c(c1)B(O)O)Cl)[N+](=O)[O-]
• Canonical SMILES: OB(c1cc(ccc1Cl)[N+](=O)[O-])O
• InChI: InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
• InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 867333-29-7
• MDL Number: MFCD03095323
• PubChem SID: 160995994
• PubChem CID: 24901770

CALCULATED PROPERTIES

• Acid pKa: 8.067772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.110233
• LogD (pH = 7.4): 2.0272436
• Log P: 2.1114
• Molar Refractivity: 41.7288 cm^3
• Polarizability: 17.438398 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C; 236-238°C

Safety Information

• Storage Warning: IRRITANT; 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%