(4-methyl-3-nitrophenyl)boronic acid; prop-1-ene

• ChemBase ID: 298360
• Molecular Formular: C10H14BNO4
• Molecular Mass: 223.03346
• Monoisotopic Mass: 223.10158833
• SMILES: B(c1ccc(c(c1)[N+](=O)[O-])C)(O)O.CC=C
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])C)O.CC=C
• InChI: InChI=1S/C7H8BNO4.C3H6/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;1-3-2/h2-4,10-11H,1H3;3H,1H2,2H3
• InChIKey: IYVWVQRNKFHOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-3-nitrophenyl)boronic acid; prop-1-ene
• IUPAC Traditional name: 4-methyl-3-nitrophenylboronic acid; propylene
• Synonyms: 4-Isobutyl-3-nitrobenzeneboronic acid; 4-异丁基-3-硝基苯硼酸

Database IDs

• CAS Number: 850568-57-9
• MDL Number: MFCD04115653
• PubChem SID: 180683891
• PubChem CID: 73995529

CALCULATED PROPERTIES

• Acid pKa: 8.529064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0601962
• LogD (pH = 7.4): 2.0296407
• Log P: 2.0606
• Molar Refractivity: 41.9652 cm^3
• Polarizability: 17.219099 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-174°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%