1-(4-chlorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 296880
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1cc(ccc1n1ccc(n1)N)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ccc(n1)N
• InChI: InChI=1S/C9H8ClN3/c10-7-1-3-8(4-2-7)13-6-5-9(11)12-13/h1-6H,(H2,11,12)
• InChIKey: SHCVEWFQFUKSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrazol-3-amine
• Synonyms: 1-(4-Chlorophenyl)-1H-pyrazol-3-amine; 3-Amino-1-(4-chlorophenyl)-1H-pyrazole; 3-氨基-1-(4-氯苯基)-1H-吡唑

Database IDs

• CAS Number: 66000-39-3
• MDL Number: MFCD09027932
• PubChem SID: 180682411
• PubChem CID: 13626945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4261672
• LogD (pH = 7.4): 2.4286094
• Log P: 2.4286406
• Molar Refractivity: 54.2384 cm^3
• Polarizability: 20.384705 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-108°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%