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

• ChemBase ID: 148816
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1cc(c(cc1F)c1cc[nH]n1)O
• Canonical SMILES: Fc1ccc(c(c1)c1cc[nH]n1)O
• InChI: InChI=1S/C9H7FN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
• InChIKey: QKAHKTLLEHWJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 4-fluoro-2-(1H-pyrazol-3-yl)phenol
• Synonyms: 4-Fluoro-2-(1H-pyrazol-3-yl)phenol; 4-氟-2-(1H-吡唑-3-基)苯酚

Database IDs

• CAS Number: 288401-64-9
• MDL Number: MFCD00104658
• PubChem SID: 24878277; 162242990
• PubChem CID: 6262343

CALCULATED PROPERTIES

• Acid pKa: 8.345177
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1489532
• LogD (pH = 7.4): 2.1032958
• Log P: 2.1496422
• Molar Refractivity: 46.7069 cm^3
• Polarizability: 18.345514 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130.5-134.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7FN2O

DETAILS

Sigma Aldrich - 543853

Packaging
1 g in glass bottle