3-chloro-1H-1,2,4-triazole

• ChemBase ID: 71911
• Molecular Formular: C2H2ClN3
• Molecular Mass: 103.51038
• Monoisotopic Mass: 102.99372476
• SMILES: n1c(n[nH]c1)Cl
• Canonical SMILES: Clc1n[nH]cn1
• InChI: InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
• InChIKey: QGOUKZPSCTVYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-1H-1,2,4-triazole
• Synonyms: 3-Chloro-1H-1,2,4-triazole; 3-Chloro-1,2,4-triazole; 3-Chloro-1,2,4-triazole; 3-氯-1,2,4-三唑

Database IDs

• CAS Number: 6818-99-1
• EC Number: 229-892-1
• MDL Number: MFCD00955534; MFCD00128812
• PubChem SID: 162037230
• PubChem CID: 81265

CALCULATED PROPERTIES

• Acid pKa: 8.754218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49922267
• LogD (pH = 7.4): 0.48105186
• Log P: 0.49946052
• Molar Refractivity: 24.4181 cm^3
• Polarizability: 8.40245 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97+%