3-(4-fluorophenyl)-1H-pyrazole

• ChemBase ID: 9688
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: [nH]1nc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C9H7FN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
• InChIKey: STTNBHIFTZEPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-pyrazole; 5-(4-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H-pyrazole; 3-(4-fluorophenyl)-2H-pyrazole
• Synonyms: 3-(4-Fluorophenyl)pyrazole; 3-(4-Fluorophenyl)-1H-pyrazole; 4-(1H-Pyrazol-3-yl)fluorobenzene; 3-(4-Fluorophenyl)-1H-pyrazole; 5-(4-FLUOROPHENYL)-1H-PYRAZOLE; 3-(4-氟苯基)-1H-吡唑

Database IDs

• CAS Number: 1185742-22-6; 154258-82-9
• MDL Number: MFCD00665857
• PubChem SID: 24885358; 160972995
• PubChem CID: 688691

CALCULATED PROPERTIES

• Acid pKa: 12.157261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9871869
• LogD (pH = 7.4): 1.9873487
• Log P: 1.9873582
• Molar Refractivity: 44.9755 cm^3
• Polarizability: 17.72179 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 100-104 °C; 101-104°C; 96 - 98°C
• Hydrophobicity(logP): 2.527

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H7FN2

DETAILS

Sigma Aldrich - 677221

Packaging
5 g in glass bottle