2,3,5,6-tetrachloroaniline

• ChemBase ID: 78742
• Molecular Formular: C6H3Cl4N
• Molecular Mass: 230.90672
• Monoisotopic Mass: 228.90195982
• SMILES: Nc1c(c(cc(c1Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1Cl)N)Cl
• InChI: InChI=1S/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2
• InChIKey: YTDHEFNWWHSXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrachloroaniline
• IUPAC Traditional name: 2,3,5,6-tetrachloroaniline
• Synonyms: 2,3,5,6-tetrachloroaniline; 2,3,5,6-Tetrachloroaniline; 2,3,5,6-四氯苯胺

Database IDs

• CAS Number: 3481-20-7
• EC Number: 222-461-9
• MDL Number: MFCD00007659
• Beilstein Number: 2211580
• PubChem SID: 24861278; 162043505
• PubChem CID: 18998

CALCULATED PROPERTIES

• Acid pKa: 16.642515
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.560496
• LogD (pH = 7.4): 3.5604985
• Log P: 3.5604985
• Molar Refractivity: 49.9776 cm^3
• Polarizability: 19.217875 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-33
• Safety Statements: 36/37-45
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Linear Formula: HC6Cl4NH2

DETAILS

MP Biomedicals - 05225631

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 34476

Legal Information
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