[4-(2-nitroethenyl)phenyl]boronic acid

• ChemBase ID: 74767
• Molecular Formular: C8H8BNO4
• Molecular Mass: 192.96442
• Monoisotopic Mass: 193.05463814
• SMILES: B(c1ccc(cc1)/C=C/[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1ccc(cc1)/C=C/[N+](=O)[O-])O
• InChI: InChI=1S/C8H8BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6,11-12H
• InChIKey: GMEGTAODWQPCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-nitroethenyl)phenyl]boronic acid; {4-[(E)-2-nitroethenyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(2-nitroethenyl)phenylboronic acid; 4-[(E)-2-nitroethenyl]phenylboronic acid
• Synonyms: 4-[(E)-2-Nitrovinyl]benzeneboronic acid; 4-Borono-trans-beta-nitrostyrene; trans-4-(beta-Nitrovinyl)phenylboronic acid; trans-4-(2-Nitrovinyl)benzeneboronic acid; TRANS-4-(BETA-NITROVINYL)BENZENEBORONIC ACID; 4-(2-Nitrovinyl)phenylboronic acid; 反-4-(2-硝基乙烯基)苯硼酸; 4-(2-硝基乙烯基)苯硼酸

Database IDs

• CAS Number: 216394-04-6
• MDL Number: MFCD01075748
• Beilstein Number: 3293756
• PubChem SID: 162039685
• PubChem CID: 5708381

CALCULATED PROPERTIES

• Acid pKa: 8.719048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3203392
• LogD (pH = 7.4): 2.3003602
• Log P: 2.3206
• Molar Refractivity: 45.5896 cm^3
• Polarizability: 18.979063 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C; 289-291°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 36/37/38
• Safety Statements: 22-24/25; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8BNO4

DETAILS

Sigma Aldrich - 720771

Packaging
1 g in glass bottle
250 mg in glass bottle