[4-(2-methylpropyl)-3-nitrophenyl]boronic acid

• ChemBase ID: 89901
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1cc(c(cc1)CC(C)C)[N+](=O)[O-])(O)O
• Canonical SMILES: CC(Cc1ccc(cc1[N+](=O)[O-])B(O)O)C
• InChI: InChI=1S/C10H14BNO4/c1-7(2)5-8-3-4-9(11(13)14)6-10(8)12(15)16/h3-4,6-7,13-14H,5H2,1-2H3
• InChIKey: BXGWPVQZLGUZBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methylpropyl)-3-nitrophenyl]boronic acid
• IUPAC Traditional name: 4-(2-methylpropyl)-3-nitrophenylboronic acid
• Synonyms: (3-NITRO-4-ISOBUTYLPHENYL)BORONIC ACID; 4-tert-Butyl-3-nitrophenylboronic acid; 4-tert-Butyl-3-nitrobenzeneboronic acid; 4-Isobutyl-3-nitrobenzeneboronic acid 97%; 4-叔丁基-3-硝基苯硼酸

Database IDs

• CAS Number: 850568-57-9; 871329-54-3
• MDL Number: MFCD04115653; MFCD07363743
• PubChem SID: 162076756
• PubChem CID: 3867373

CALCULATED PROPERTIES

• Acid pKa: 8.516149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.183284
• LogD (pH = 7.4): 3.1518395
• Log P: 3.1837
• Molar Refractivity: 55.7158 cm^3
• Polarizability: 22.706486 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-174°C; 52-54°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 98%