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2199-72-6 molecular structure
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trichloro(2H3)benzene

ChemBase ID: 145590
Molecular Formular: C6H3Cl3
Molecular Mass: 181.44702
Monoisotopic Mass: 179.93003314
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)Cl)Cl
Canonical SMILES:
Clc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChIKey:
PBKONEOXTCPAFI-UHFFFAOYSA-N

Cite this record

CBID:145590 http://www.chembase.cn/molecule-145590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trichloro(2H3)benzene
IUPAC Traditional name
trichloro(2H3)benzene
Synonyms
1,2,4-Trichlorobenzene-d3
1,2,4-三氯苯-d3
CAS Number
2199-72-6
MDL Number
MFCD00142381
PubChem SID
24872631
162239795
PubChem CID
16213499

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491063 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213499 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.78538  LogD (pH = 7.4) 3.78538 
Log P 3.78538  Molar Refractivity 40.4724 cm3
Polarizability 16.032986 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16 °C(lit.) expand Show data source
Boiling Point
214 °C(lit.) expand Show data source
Density
1.454 g/mL expand Show data source
Refractive Index
n20/D 1.571(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2321 expand Show data source
MSDS Link
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
Risk Statements
22-38-50/53 expand Show data source
Safety Statements
23-37/39-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
RID/ADR
UN 2321 6.1/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 184.41 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C6D3Cl3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491063 external link
Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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