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94-99-5 molecular structure
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2,4-dichloro-1-(chloromethyl)benzene

ChemBase ID: 76520
Molecular Formular: C7H5Cl3
Molecular Mass: 195.4736
Monoisotopic Mass: 193.9456832
SMILES and InChIs

SMILES:
ClCc1c(cc(cc1)Cl)Cl
Canonical SMILES:
ClCc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
InChIKey:
IRSVDHPYXFLLDS-UHFFFAOYSA-N

Cite this record

CBID:76520 http://www.chembase.cn/molecule-76520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-1-(chloromethyl)benzene
IUPAC Traditional name
2,4-dichlorobenzylchloride
Synonyms
2,4-Dichloro-1-(chloromethyl)benzene
α,2,4-Trichloro-toluene
1-Chloromethyl-2,4-dichlorobenzene
2,4,α-Trichlorotoluene
NSC 406892
α,2,4-Trichlorotoluene
2,4-Dichlorobenzyl chloride
2,4-dichloro-1-(chloromethyl)benzene
1-(Chloromethyl)-2,4-dichlorobenzene
alpha,2,4-Trichlorotoluene
2,4-Dichlorobenzyl chloride
2,4-二氯苄基氯
α,2,4-三氯甲苯
2,4-二氯氯苄
CAS Number
94-99-5
EC Number
202-381-0
MDL Number
MFCD00000895
Beilstein Number
387220
PubChem SID
24848400
162041424
24862797
24861834
PubChem CID
7212

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7685773  LogD (pH = 7.4) 3.7685773 
Log P 3.7685773  Molar Refractivity 45.5345 cm3
Polarizability 17.790812 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)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colourless Liquid expand Show data source
Melting Point
-2.6 °C(lit.) expand Show data source
-2.6°C expand Show data source
-3°C expand Show data source
Boiling Point
248 °C(lit.) expand Show data source
248°C expand Show data source
248°C expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
190°C(374°F) expand Show data source
235.4 °F expand Show data source
Density
1.407 expand Show data source
1.407 g/mL at 25 °C(lit.) expand Show data source
1.408 expand Show data source
Refractive Index
1.5760 expand Show data source
n20/D 1.576 expand Show data source
n20/D 1.576(lit.) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Corrosive/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
3265 expand Show data source
UN3265 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
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-34-50/53 expand Show data source
34-37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H400-H410-H302 expand Show data source
GHS Precautionary statements
P280-P273-P305+P351+P338-P309-P310 expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H3CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 139254 external link
Packaging
100 mL in glass bottle
Toronto Research Chemicals - D432320 external link
Reagent used in the addition of dichlorobenzene.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Marchand, P., et al.: Bioorg. Med. Chem., 17, 6715 (2009)
  • • Singh, J., et al.: J. Med. Chem., 53, 18 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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