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

• ChemBase ID: 92083
• Molecular Formular: C3H5BN2O2
• Molecular Mass: 111.895
• Monoisotopic Mass: 112.04440781
• SMILES: [nH]1ncc(c1)B(O)O
• Canonical SMILES: OB(c1c[nH]nc1)O
• InChI: InChI=1S/C3H5BN2O2/c7-4(8)3-1-5-6-2-3/h1-2,7-8H,(H,5,6)
• InChIKey: KEZNMOUMHOZFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrazol-4-yl)boronic acid
• IUPAC Traditional name: 1H-pyrazol-4-ylboronic acid
• Synonyms: Pyrazole-4-boronic acid; 4-Pyrazoleboronic acid; Pyrazol-4-ylboronic acid; 1H-Pyrazole-4-boronic acid; 1H-Pyrazole-4-boronic acid; 1H-吡唑-4-硼酸

Database IDs

• CAS Number: 763120-58-7
• MDL Number: MFCD07368251
• PubChem SID: 162078781
• PubChem CID: 17750278

CALCULATED PROPERTIES

• Acid pKa: 8.203612
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.0337027
• LogD (pH = 7.4): -0.09588816
• Log P: -0.0328
• Molar Refractivity: 24.2909 cm^3
• Polarizability: 10.403672 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-151 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%; 97%; 98%
• Empirical Formula (Hill Notation): C3H5BN2O2

DETAILS

Sigma Aldrich - 706256

Application
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle