2,3,4-trichloroaniline

• ChemBase ID: 137212
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: c1cc(c(c(c1N)Cl)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
• InChIKey: RRJUYQOFOMFVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trichloroaniline
• IUPAC Traditional name: 2,3,4-trichloroaniline
• Synonyms: 2,3,4-Trichloroaniline; 2,3,4-三氯苯胺

Database IDs

• CAS Number: 634-67-3
• EC Number: 211-215-6
• MDL Number: MFCD00042819
• Beilstein Number: 1818168
• PubChem SID: 24850612; 24869546; 162231477
• PubChem CID: 12464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9564023
• LogD (pH = 7.4): 2.9564533
• Log P: 2.9564538
• Molar Refractivity: 45.1728 cm^3
• Polarizability: 17.236437 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.)
• Boiling Point: 292 °C/774 mmHg(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H410
• GHS Precautionary statements: 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 2

Product Information

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Linear Formula: Cl3C6H2NH2