3,4,5-trichloropyridine

• ChemBase ID: 14979
• Molecular Formular: C5H2Cl3N
• Molecular Mass: 182.43508
• Monoisotopic Mass: 180.92528211
• SMILES: c1(c(Cl)cncc1Cl)Cl
• Canonical SMILES: Clc1c(Cl)cncc1Cl
• InChI: InChI=1S/C5H2Cl3N/c6-3-1-9-2-4(7)5(3)8/h1-2H
• InChIKey: KKWRVUBDCJQHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trichloropyridine
• IUPAC Traditional name: 3,4,5-trichloropyridine
• Synonyms: 3,4,5-Trichloropyridine 98%; 3,4,5-Trichloropyridine; 3,4,5-Trichloropyridine; 3,4,5-三氯吡啶

Database IDs

• CAS Number: 33216-52-3
• MDL Number: MFCD00051685
• Beilstein Number: 120542
• PubChem SID: 24870447; 160978286
• PubChem CID: 3786531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5676966
• LogD (pH = 7.4): 2.5677073
• Log P: 2.5677073
• Molar Refractivity: 38.3155 cm^3
• Polarizability: 15.28258 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C; 75-77 °C (dec.)(lit.); 75-77°C; 75-77(dec.)°C
• Boiling Point: 213-215°C; 213-215°C; 215°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H2Cl3N

DETAILS

Sigma Aldrich - 467936

Packaging
1 g in glass bottle