Home > Compound List > Compound details
636-30-6 molecular structure
click picture or here to close

2,4,5-trichloroaniline

ChemBase ID: 91857
Molecular Formular: C6H4Cl3N
Molecular Mass: 196.46166
Monoisotopic Mass: 194.94093217
SMILES and InChIs

SMILES:
Nc1c(cc(c(c1)Cl)Cl)Cl
Canonical SMILES:
Clc1cc(Cl)c(cc1N)Cl
InChI:
InChI=1S/C6H4Cl3N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
InChIKey:
GUMCAKKKNKYFEB-UHFFFAOYSA-N

Cite this record

CBID:91857 http://www.chembase.cn/molecule-91857.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,5-trichloroaniline
IUPAC Traditional name
2,4,5-trichloroaniline
Synonyms
2,4,5-Trichloroaniline
2,4,5-Trichloraniline
2,4,5-Trichlorobenzenamine
NSC 64139
2,4,5-Trichloroaniline
2,4,5-三氯苯胺
CAS Number
636-30-6
EC Number
211-254-9
MDL Number
MFCD00007662
Beilstein Number
879091
PubChem SID
24900278
24889450
162078555
24861966
PubChem CID
12487

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.95642  LogD (pH = 7.4) 2.9564536 
Log P 2.9564538  Molar Refractivity 45.1728 cm3
Polarizability 17.206528 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-95°C expand Show data source
93-95 °C(lit.) expand Show data source
93-95°C expand Show data source
94-95 °C expand Show data source
Boiling Point
269-270°C expand Show data source
270 °C(lit.) expand Show data source
270°C expand Show data source
Flash Point
175°C(347°F) expand Show data source
Storage Warning
Toxic expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2018 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
23/24/25-33-50/53 expand Show data source
Safety Statements
28-36/37-45-60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H400-H410 expand Show data source
H301-H311-H331-H373-H410 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311-P501 expand Show data source
P280H-P273-P302+P352-P308+P313-P391-P501A expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
≥90% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
Cl3C6H2NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05219243 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T54003 external link
Packaging
100 g in glass bottle
Sigma Aldrich - 35828 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - T774090 external link
2,4,5-Trichloroaniline is a chlorinated aniline used in the preparation of azo dyes, insecticides, herbicides as well as in antiviral agents.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kreutzberger, A. et al.: Arch. Pharm., 320, 37 (1987)
  • • Lee, K.S. et al.: Han. Nong. Hakh., 22, 109 (1987)
  • • Peters, A.T. et al.: Dyes Pigm., 30, 291 (1987)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle