3-(1H-pyrazol-3-yl)aniline

• ChemBase ID: 89653
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: n1c(c2cc(ccc2)N)cc[nH]1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: SXPNWQIDNWGAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-3-yl)aniline; 3-(1H-pyrazol-5-yl)aniline
• IUPAC Traditional name: 3-(1H-pyrazol-3-yl)aniline; 3-(2H-pyrazol-3-yl)aniline
• Synonyms: 3-(1H-Pyrazol-5-yl)aniline; 3-(1H-pyrazol-5-yl)aniline; 3-(1H-pyrazol-3-yl)aniline; 3-(1H-Pyrazol-3-yl)aniline; 3-(3-Aminophenyl)-1H-pyrazole; [3-(1H-Pyrazol-5-yl)phenyl]amine

Database IDs

• CAS Number: 89260-46-8
• MDL Number: MFCD09055176; MFCD00665959
• PubChem SID: 162076516
• PubChem CID: 2735398

CALCULATED PROPERTIES

• Acid pKa: 14.813702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0041146
• LogD (pH = 7.4): 1.0155717
• Log P: 1.0157304
• Molar Refractivity: 49.4595 cm^3
• Polarizability: 19.260986 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Partition Coefficient: 1.788
• Hydrophobicity(logP): 1.282

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C9H9N3

DETAILS

Sigma Aldrich - CBR00402

Other Notes
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Legal Information
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