3,4,5-trichloroaniline

• ChemBase ID: 107988
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: Nc1cc(Cl)c(Cl)c(Cl)c1
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
• InChIKey: XOGYQVITULCUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trichloroaniline
• IUPAC Traditional name: 3,4,5-trichloroaniline
• Synonyms: 3,4,5-Trichlorobenzenamine; 3,4,5-TRICHLOROANILINE; 3,4,5-Trichloroaniline; 3,4,5-三氯苯胺

Database IDs

• CAS Number: 634-91-3
• EC Number: 211-218-2
• MDL Number: MFCD00007769
• Beilstein Number: 638880
• PubChem SID: 24851253; 162093724
• PubChem CID: 12469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.956231
• LogD (pH = 7.4): 2.9564512
• Log P: 2.9564538
• Molar Refractivity: 45.1728 cm^3
• Polarizability: 17.234715 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99 °C(lit.); 98-100°C

Safety Information

• 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: 否
• 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
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: Cl3C6H2NH2

DETAILS

MP Biomedicals - 05205683

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 187119

Packaging
1, 5, 25 g in glass bottle