(1-benzyl-1H-pyrazol-4-yl)boronic acid

• ChemBase ID: 12385
• Molecular Formular: C10H11BN2O2
• Molecular Mass: 202.01754
• Monoisotopic Mass: 202.091358
• SMILES: c1(cnn(c1)Cc1ccccc1)B(O)O
• Canonical SMILES: OB(c1cnn(c1)Cc1ccccc1)O
• InChI: InChI=1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
• InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1-benzylpyrazol-4-ylboronic acid
• Synonyms: 1-Benzyl-1H-pyrazole-4-boronic acid; 1-Benzyl-1H-pyrazole-4-boronic acid; 1-苯甲基-1H-吡唑-4-硼酸

Database IDs

• CAS Number: 852362-22-2
• MDL Number: MFCD04038760
• PubChem SID: 160975692
• PubChem CID: 3352881

CALCULATED PROPERTIES

• Log P: 1.6903
• Molar Refractivity: 64.1195 cm^3
• Polarizability: 21.702303 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.195915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.689401
• LogD (pH = 7.4): 1.6261524

PROPERTIES

Physical Property

• Melting Point: 76-81 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11BN2O2

DETAILS

Sigma Aldrich - 720445

Packaging
1 g in glass bottle
250 mg in glass bottle