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634-93-5 molecular structure
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2,4,6-trichloroaniline

ChemBase ID: 93007
Molecular Formular: C6H4Cl3N
Molecular Mass: 196.46166
Monoisotopic Mass: 194.94093217
SMILES and InChIs

SMILES:
Nc1c(cc(cc1Cl)Cl)Cl
Canonical SMILES:
Clc1cc(Cl)c(c(c1)Cl)N
InChI:
InChI=1S/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
InChIKey:
NATVSFWWYVJTAZ-UHFFFAOYSA-N

Cite this record

CBID:93007 http://www.chembase.cn/molecule-93007.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trichloroaniline
IUPAC Traditional name
2,4,6-trichloroaniline
Synonyms
2,4,6-Trichloroaniline
2,4,6-Trichloroaniline
2,4,6-三氯苯胺
CAS Number
634-93-5
EC Number
211-219-8
MDL Number
MFCD00007663
Beilstein Number
879568
PubChem SID
24889451
24862130
162079705
PubChem CID
12471

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.567255  H Acceptors
H Donor LogD (pH = 5.5) 2.9564466 
LogD (pH = 7.4) 2.9564538  Log P 2.9564538 
Molar Refractivity 45.1728 cm3 Polarizability 17.188599 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
73-75 °C(lit.) expand Show data source
73-75°C expand Show data source
75-79°C expand Show data source
Boiling Point
261-263°C expand Show data source
262 °C(lit.) expand Show data source
262°C expand Show data source
Storage Warning
Toxic expand Show data source
RTECS
BZ0250000 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
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 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
P260-P301+P310-P361-P302+P352-P405-P501A expand Show data source
P261-P273-P280-P301 + P310-P311-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
97% expand Show data source
98% expand Show data source
98+% 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
Linear Formula
Cl3C6H2NH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219089 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 91141 external link
Packaging
250 g in poly bottle
Sigma Aldrich - 35996 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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