2-(1H-pyrazol-1-yl)aniline

• ChemBase ID: 32940
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1(nccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1n1cccn1
• InChI: InChI=1S/C9H9N3/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,10H2
• InChIKey: UIYKQBXRFZCXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)aniline
• IUPAC Traditional name: 2-(pyrazol-1-yl)aniline
• Synonyms: 2-Pyrazol-1-yl-phenylamine; 2-(1H-Pyrazol-1-yl)aniline

Database IDs

• CAS Number: 54705-91-8
• MDL Number: MFCD03086227
• PubChem SID: 160996247
• PubChem CID: 2779710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2117219
• LogD (pH = 7.4): 1.2299016
• Log P: 1.2301384
• Molar Refractivity: 49.1201 cm^3
• Polarizability: 18.561232 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.369

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%