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

• ChemBase ID: 30687
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: c1(c([nH]nc1)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1N
• InChI: InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)
• InChIKey: SIXWIUJQBBANGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5848-04-4; 5848-05-5
• MDL Number: MFCD03001202
• PubChem SID: 160993994; 24885615
• PubChem CID: 201772

CALCULATED PROPERTIES

• Acid pKa: 14.108427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3254234
• LogD (pH = 7.4): 1.3276931
• Log P: 1.3277222
• Molar Refractivity: 49.0517 cm^3
• Polarizability: 18.861647 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 168-172 °C; 173 - 175°C; 174 - 175 °C; 174-175°C
• Partition Coefficient: 2.345
• Hydrophobicity(logP): 1.901

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8FN3

DETAILS

Sigma Aldrich - 681083

Packaging
1 g in glass bottle