2-chloro-6-(trichloromethyl)pyridine

• ChemBase ID: 13684
• Molecular Formular: C6H3Cl4N
• Molecular Mass: 230.90672
• Monoisotopic Mass: 228.90195982
• SMILES: c1c(nc(cc1)Cl)C(Cl)(Cl)Cl
• Canonical SMILES: Clc1cccc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
• InChIKey: DCUJJWWUNKIJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trichloromethyl)pyridine
• IUPAC Traditional name: nitrapyrin
• Synonyms: CP; 2-Chloro-6-(trichloromethyl)pyridine; 2-Chloro-6-(trichloromethyl)pyridine; Nitrapyrin; 2-Chloro-6-trichloromethylpyridine; 2-Chloro-6-(trichloromethyl)pyridine; 2-氯-6-(三氯甲基)吡啶; 氯草定; 2-氯-6-(三氯甲基)吡啶; 氯草定

Database IDs

• CAS Number: 1929-82-4
• EC Number: 217-682-2
• MDL Number: MFCD00072500
• Beilstein Number: 1618997
• PubChem SID: 24892450; 24860172; 160976991; 24899227
• PubChem CID: 16004

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4635537
• LogD (pH = 7.4): 3.463554
• Log P: 3.463554
• Molar Refractivity: 49.8733 cm^3
• Polarizability: 18.929132 Å^3

PROPERTIES

Physical Property

• Melting Point: 61-65 °C
• Flash Point: 100 °C; 212 °F
• Hydrophobicity(logP): 3.42

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: US7525000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 24-61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98%; 95%; 95+%; 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C6H3Cl4N

DETAILS

Sigma Aldrich - C1930

包装
1, 5 g in glass bottle

Sigma Aldrich - 33372

Legal Information
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