2,3,4,5-tetrachloroaniline

• ChemBase ID: 80333
• Molecular Formular: C6H3Cl4N
• Molecular Mass: 230.90672
• Monoisotopic Mass: 228.90195982
• SMILES: Clc1c(c(cc(c1Cl)N)Cl)Cl
• Canonical SMILES: Clc1c(N)cc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H3Cl4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2
• InChIKey: GBKZRUCVLTWAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrachloroaniline
• IUPAC Traditional name: 2,3,4,5-tetrachloroaniline
• Synonyms: 2,3,4,5-tetrachloroaniline; 2,3,4,5-Tetrachloroaniline solution; 2,3,4,5-四氯苯胺 溶液

Database IDs

• CAS Number: 634-83-3
• EC Number: 200-835-2
• MDL Number: MFCD00007658
• PubChem SID: 162067453; 24860395
• PubChem CID: 12466

CALCULATED PROPERTIES

• Acid pKa: 19.553135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5604827
• LogD (pH = 7.4): 3.5604985
• Log P: 3.5604985
• Molar Refractivity: 49.9776 cm^3
• Polarizability: 19.234007 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2

Product Information

• Concentration: 100 mg/mL in acetonitrile
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C6H3Cl4N