3,4,5-trichloropyridazine

• ChemBase ID: 68450
• Molecular Formular: C4HCl3N2
• Molecular Mass: 183.42314
• Monoisotopic Mass: 181.92053108
• SMILES: c1(c(c(cnn1)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cnnc1Cl
• InChI: InChI=1S/C4HCl3N2/c5-2-1-8-9-4(7)3(2)6/h1H
• InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trichloropyridazine
• IUPAC Traditional name: 3,4,5-trichloropyridazine
• Synonyms: 3,4,5-Trichloropyridazine; 3,4,5-Trichloropyridazine; 3,4,5-三氯哒嗪

Database IDs

• CAS Number: 14161-11-6
• EC Number: 238-006-2
• MDL Number: MFCD00006464
• Beilstein Number: 127119
• PubChem SID: 162034181
• PubChem CID: 70111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8081132
• LogD (pH = 7.4): 1.8081146
• Log P: 1.8081146
• Molar Refractivity: 39.2401 cm^3
• Polarizability: 14.56917 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-61°C
• Boiling Point: 117-118°C/14mm

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38-43
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C4HCl3N2