[3-(2-nitroethenyl)phenyl]boronic acid

• ChemBase ID: 76496
• Molecular Formular: C8H8BNO4
• Molecular Mass: 192.96442
• Monoisotopic Mass: 193.05463814
• SMILES: B(c1cc(ccc1)/C=C/[N+](=O)[O-])(O)O
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C8H8BNO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-6,11-12H
• InChIKey: WBBJYMBZMJTILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-nitroethenyl)phenyl]boronic acid; {3-[(E)-2-nitroethenyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(2-nitroethenyl)phenylboronic acid; 3-[(E)-2-nitroethenyl]phenylboronic acid
• Synonyms: 3-[(E)-2-nitrovinyl]benzeneboronic acid; trans-3-(2-Nitrovinyl)phenylboronic acid; trans-3-(2-Nitrovinyl)benzeneboronic acid; 3-[(E)-2-NITROVINYL]PHENYLBORONIC ACID; 反式-3-(2-硝基乙烯基)苯基硼酸

Database IDs

• CAS Number: 850567-99-6
• MDL Number: MFCD04115658
• PubChem SID: 162041400
• PubChem CID: 5909799

CALCULATED PROPERTIES

• Acid pKa: 8.708832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.320333
• LogD (pH = 7.4): 2.29989
• Log P: 2.3206
• Molar Refractivity: 45.5896 cm^3
• Polarizability: 18.978542 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-236°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: 96%; 98%