3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 74733
• Molecular Formular: C13H16BNO6
• Molecular Mass: 293.08024
• Monoisotopic Mass: 293.10706764
• SMILES: [N+](=O)(c1cc(cc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1cc(cc(c1)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO6/c1-12(2)13(3,4)21-14(20-12)9-5-8(11(16)17)6-10(7-9)15(18)19/h5-7H,1-4H3,(H,16,17)
• InChIKey: OYMDMSRXMZRHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 3-nitro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: (3-Carboxy-5-nitrophenyl)boronic acid, pinacol ester; 3-Carboxy-5-nitrophenylboronic acid pinacol ester; 3-Carboxy-5-nitrobenzeneboronic acid pinacol ester; (3-CARBOXY-5-NITROPHENYL)BORONIC ACID PINACOL ESTER; 3-羧基-5-硝基苯硼酸频哪酯

Database IDs

• CAS Number: 377780-80-8
• MDL Number: MFCD03411932
• PubChem SID: 162039651
• PubChem CID: 3415168

CALCULATED PROPERTIES

• Acid pKa: 3.358563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2376987
• LogD (pH = 7.4): -0.15396328
• Log P: 3.3699
• Molar Refractivity: 69.2898 cm^3
• Polarizability: 28.280375 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-250°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: 97%; 98%