pentachloropyridine

• ChemBase ID: 80327
• Molecular Formular: C5Cl5N
• Molecular Mass: 251.3252
• Monoisotopic Mass: 248.84733741
• SMILES: n1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8
• InChIKey: DNDPLEAVNVOOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentachloropyridine
• IUPAC Traditional name: 2,3,4,5,6-pentachlorpyridine
• Synonyms: 2,3,4,5,6-pentachloropyridine; perchloropyridine; Pentachloropyridine; 五氯吡啶

Database IDs

• CAS Number: 2176-62-7
• EC Number: 218-535-5
• MDL Number: MFCD00006230
• Beilstein Number: 155197
• PubChem SID: 24848226; 162067447
• PubChem CID: 16584

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.216151
• LogD (pH = 7.4): 4.216151
• Log P: 4.216151
• Molar Refractivity: 50.0477 cm^3
• Polarizability: 19.420816 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 122-124 °C(lit.); 123-127°C
• Vapor Pressure: 0.01 mmHg ( 20 °C)
• Vapor Density: 8.4 (vs air)

Safety Information

• RTECS: UT7000000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38-42/43; 22-36/37/38-50/53
• Safety Statements: 22-26-36; 26-36/37-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400-H410; H302-H315-H317-H319-H334-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P342 + P311; 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+%; 98%
• Empirical Formula (Hill Notation): C5Cl5N

DETAILS

Sigma Aldrich - 138002

Packaging
100 g in glass bottle

REFERENCES

• Reacts with magnesium at the 4-position to give the Grignard reagent, convertible to the corresponding organocopper reagent by reaction with copper(I) halides: Org. Prep. Proced. Int., 1, 187 (1969).