3-(4-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 30034
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: QYEHDCXFXONDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-Fluorophenyl)-1H-pyrazol-5-amine; 5-Amino-3-(4-fluorophenyl)-1H-pyrazole; 5-Amino-3-(4-fluorophenyl)pyrazole; 3-(4-Fluorophenyl)-1H-pyrazol-5-amine; 5-Amino-3-(4-fluorophenyl)-1H-pyrazole; 5-氨基-3-(4-氟苯基)-1H-吡唑; 5-氨基-3-(4-氟苯基）吡唑

Database IDs

• CAS Number: 72411-52-0; 929635-71-2
• MDL Number: MFCD01023677; MFCD10565813
• PubChem SID: 160993341; 24883479
• PubChem CID: 2759138

CALCULATED PROPERTIES

• Acid pKa: 14.320785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7083662
• LogD (pH = 7.4): 1.7135065
• Log P: 1.7135725
• Molar Refractivity: 48.6797 cm^3
• Polarizability: 18.861496 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C; 119-123 °C(lit.); 122-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8FN3

DETAILS

Sigma Aldrich - 646725

Packaging
1, 5 g in glass bottle