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

• ChemBase ID: 59023
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1(ccc(c(c1)c1n[nH]cc1)O)Br
• Canonical SMILES: Brc1ccc(c(c1)c1cc[nH]n1)O
• InChI: InChI=1S/C9H7BrN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
• InChIKey: PNIKRSVKWZRJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-bromo-2-(1H-pyrazol-3-yl)phenol
• Synonyms: 4-Bromo-2-(1H-pyrazol-3-yl)phenol; 4-Bromo-2-(1H-pyrazol-3-yl)phenol; 3-(5-Bromo-2-hydroxyphenyl)-1H-pyrazole; 4-溴-2-(1H-吡唑-3-基)苯酚

Database IDs

• CAS Number: 99067-15-9
• MDL Number: MFCD03094026
• PubChem SID: 24878880; 162063786
• PubChem CID: 6093539

CALCULATED PROPERTIES

• Acid pKa: 8.173743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.774698
• LogD (pH = 7.4): 2.7086117
• Log P: 2.7756927
• Molar Refractivity: 54.1133 cm^3
• Polarizability: 21.429756 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160°C; 159-163 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H7BrN2O

DETAILS

Sigma Aldrich - 546224

Packaging
1 g in glass bottle