2,4,6-trichloroaniline

• ChemBase ID: 93007
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: Nc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: NATVSFWWYVJTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloroaniline
• IUPAC Traditional name: 2,4,6-trichloroaniline
• Synonyms: 2,4,6-Trichloroaniline; 2,4,6-Trichloroaniline; 2,4,6-三氯苯胺

Database IDs

• CAS Number: 634-93-5
• EC Number: 211-219-8
• MDL Number: MFCD00007663
• Beilstein Number: 879568
• PubChem SID: 24862130; 24889451; 162079705
• PubChem CID: 12471

CALCULATED PROPERTIES

• Acid pKa: 17.567255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9564466
• LogD (pH = 7.4): 2.9564538
• Log P: 2.9564538
• Molar Refractivity: 45.1728 cm^3
• Polarizability: 17.188599 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C(lit.); 73-75°C; 75-79°C
• Boiling Point: 261-263°C; 262 °C(lit.); 262°C

Safety Information

• Storage Warning: Toxic
• RTECS: BZ0250000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2018
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; 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: P260-P301+P310-P361-P302+P352-P405-P501A; P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (HPLC); 97%; 98%; 98+%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: Cl3C6H2NH2

DETAILS

MP Biomedicals - 05219089

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 91141

Packaging
250 g in poly bottle

Sigma Aldrich - 35996

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