5-bromo-2-(1H-pyrazol-3-yl)phenol

• ChemBase ID: 143562
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1cc(c(cc1Br)O)c1cc[nH]n1
• Canonical SMILES: Brc1ccc(c(c1)O)c1n[nH]cc1
• InChI: InChI=1S/C9H7BrN2O/c10-6-1-2-7(9(13)5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
• InChIKey: WZIZGAUXNYGZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 5-bromo-2-(1H-pyrazol-3-yl)phenol
• Synonyms: 5-Bromo-2-(1H-pyrazol-3-yl)phenol

Database IDs

• CAS Number: 114486-00-9
• PubChem SID: 162237780
• PubChem CID: 71310986

CALCULATED PROPERTIES

• Acid pKa: 7.9443865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7740583
• LogD (pH = 7.4): 2.667496
• Log P: 2.7756927
• Molar Refractivity: 54.1133 cm^3
• Polarizability: 21.42915 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-180 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C9H7BrN2O

DETAILS

Sigma Aldrich - 732532

Packaging
250 mg in glass bottle