(5-chloro-2-methyl-3-nitrophenyl)boronic acid

• ChemBase ID: 87776
• Molecular Formular: C7H7BClNO4
• Molecular Mass: 215.39878
• Monoisotopic Mass: 215.01566579
• SMILES: B(c1c(c(cc(c1)Cl)[N+](=O)[O-])C)(O)O
• Canonical SMILES: Clc1cc(B(O)O)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H7BClNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3,11-12H,1H3
• InChIKey: XAPQVXJDGQCREE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methyl-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-methyl-3-nitrophenylboronic acid
• Synonyms: 5-Chloro-2-methyl-3-nitrobenzeneboronic acid 97%; 5-Chloro-2-methyl-3-nitrophenylboronic acid; 5-Chloro-2-methyl-3-nitrobenzeneboronic acid; (5-Chloro-2-methyl-3-nitrophenyl)boronic acid; 5-氯-2-甲基-3-硝基苯硼酸

Database IDs

• CAS Number: 957060-80-9
• MDL Number: MFCD09027246
• PubChem SID: 162074816
• PubChem CID: 44119188

CALCULATED PROPERTIES

• Acid pKa: 8.389899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5780437
• LogD (pH = 7.4): 2.5364947
• Log P: 2.5786
• Molar Refractivity: 46.77 cm^3
• Polarizability: 19.169846 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 110-112°C

Safety Information

• Storage Warning: Irritant
• 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: 97%