3-(4-chlorophenyl)-1H-pyrazole

• ChemBase ID: 10255
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
• InChIKey: HLCXWJKNVWWWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-chlorophenyl)-1H-pyrazole
• Synonyms: 1-Chloro-4-(1H-pyrazol-3-yl)benzene; 3-(4-Chlorophenyl)-1H-pyrazole; 3-(4-Chlorophenyl)pyrazole; 3-(4-Chlorophenyl)-1H-pyrazole; 3-(4-氯苯基)-1H-吡唑

Database IDs

• CAS Number: 59843-58-2
• MDL Number: MFCD00111881
• PubChem SID: 24884846; 160973562
• PubChem CID: 714291

CALCULATED PROPERTIES

• Acid pKa: 14.8238735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9143739
• LogD (pH = 7.4): 2.914548
• Log P: 2.91455
• Molar Refractivity: 49.3144 cm^3
• Polarizability: 19.954086 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C; 100-104°C

Safety Information

• Storage Warning: Toxic/Harmful/Corrosive
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7ClN2

DETAILS

Sigma Aldrich - 676284

Packaging
5 g in glass bottle