2,4,5-trichloroaniline

• ChemBase ID: 91857
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: Nc1c(cc(c(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1N)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
• InChIKey: GUMCAKKKNKYFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichloroaniline
• IUPAC Traditional name: 2,4,5-trichloroaniline
• Synonyms: 2,4,5-Trichloroaniline; 2,4,5-Trichloraniline; 2,4,5-Trichlorobenzenamine; NSC 64139; 2,4,5-Trichloroaniline; 2,4,5-三氯苯胺

Database IDs

• CAS Number: 636-30-6
• EC Number: 211-254-9
• MDL Number: MFCD00007662
• Beilstein Number: 879091
• PubChem SID: 24889450; 162078555; 24861966; 24900278
• PubChem CID: 12487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.95642
• LogD (pH = 7.4): 2.9564536
• Log P: 2.9564538
• Molar Refractivity: 45.1728 cm^3
• Polarizability: 17.206528 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-95°C; 93-95 °C(lit.); 93-95°C; 94-95 °C
• Boiling Point: 269-270°C; 270 °C(lit.); 270°C
• Flash Point: 175°C(347°F)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2018
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400-H410; H301-H311-H331-H373-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311-P501; P280H-P273-P302+P352-P308+P313-P391-P501A
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥90% (HPLC); 95%; 97%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: Cl3C6H2NH2

DETAILS

MP Biomedicals - 05219243

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T54003

Packaging
100 g in glass bottle

Sigma Aldrich - 35828

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T774090

2,4,5-Trichloroaniline is a chlorinated aniline used in the preparation of azo dyes, insecticides, herbicides as well as in antiviral agents.

REFERENCES

• Kreutzberger, A. et al.: Arch. Pharm., 320, 37 (1987)
• Lee, K.S. et al.: Han. Nong. Hakh., 22, 109 (1987)
• Peters, A.T. et al.: Dyes Pigm., 30, 291 (1987)