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

• ChemBase ID: 41250
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
• InChIKey: XQPBZIITFQHIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-Chlorophenyl)-1H-pyrazol-5-amine; 3-(4-Chlorophenyl)-1H-pyrazol-5-amine; 5-Amino-3-(4-chlorophenyl)-1H-pyrazole; 5-Amino-3-(4-chlorophenyl)pyrazole; 5-Amino-3-(4-chlorophenyl)-1H-pyrazole; 5-氨基-3-(4-氯苯基)吡唑; 5-氨基-3-(4-氯苯基)-1H-吡唑

Database IDs

• CAS Number: 78583-81-0
• MDL Number: MFCD00053046
• PubChem SID: 162046013; 24883477
• PubChem CID: 2735305

CALCULATED PROPERTIES

• Acid pKa: 14.292201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1700623
• LogD (pH = 7.4): 2.1748538
• Log P: 2.1749153
• Molar Refractivity: 53.2681 cm^3
• Polarizability: 21.078976 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172 °C; 171-172°C; 172-174°C; 172-176 °C(lit.)

Safety Information

• Storage Warning: Harmful/Corrosive; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: > 95%; >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8ClN3

DETAILS

Sigma Aldrich - 646695

Packaging
1, 5 g in glass bottle