(4-tert-butyl-3-nitrophenyl)boronic acid

• ChemBase ID: 90043
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1cc(c(cc1)C(C)(C)C)[N+](=O)[O-])(O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(C)(C)C)B(O)O
• InChI: InChI=1S/C10H14BNO4/c1-10(2,3)8-5-4-7(11(13)14)6-9(8)12(15)16/h4-6,13-14H,1-3H3
• InChIKey: JDDLCTBTDFIGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butyl-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 4-tert-butyl-3-nitrophenylboronic acid
• Synonyms: 4-TERT-BUTYL-3-NITROBENZENEBORONIC ACID; 4-tert-Butyl-3-nitrobenzeneboronic acid 98%

Database IDs

• CAS Number: 871329-54-3
• MDL Number: MFCD07363743
• PubChem SID: 162076898
• PubChem CID: 44119650

CALCULATED PROPERTIES

• Acid pKa: 8.505142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2201734
• LogD (pH = 7.4): 3.1879518
• Log P: 3.2206
• Molar Refractivity: 55.5899 cm^3
• Polarizability: 22.705309 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%