2-(4-chloro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 92805
• Molecular Formular: C12H15BClNO4
• Molecular Mass: 283.5158
• Monoisotopic Mass: 283.07826605
• SMILES: O1C(C(OB1c1cc(c(cc1)Cl)[N+](=O)[O-])(C)C)(C)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BClNO4/c1-11(2)12(3,4)19-13(18-11)8-5-6-9(14)10(7-8)15(16)17/h5-7H,1-4H3
• InChIKey: VEIRGLFECZUCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-chloro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Chloro-3-nitrobenzeneboronic acid, pinacol ester 98%; 4-Chloro-3-nitrophenylboronic acid pinacol ester; 4-Chloro-3-nitrobenzeneboronic acid pinacol ester; 2-(4-Chloro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-氯-3-硝基苯硼酸频哪酯

Database IDs

• CAS Number: 913836-26-7
• MDL Number: MFCD08235086
• PubChem SID: 162079503
• PubChem CID: 44119859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.372
• LogD (pH = 7.4): 4.372
• Log P: 4.372
• Molar Refractivity: 66.8384 cm^3
• Polarizability: 27.823063 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-58°C; 56-58°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 98%