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104-83-6 molecular structure
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1-chloro-4-(chloromethyl)benzene

ChemBase ID: 70359
Molecular Formular: C7H6Cl2
Molecular Mass: 161.02854
Monoisotopic Mass: 159.98465555
SMILES and InChIs

SMILES:
c1(ccc(cc1)CCl)Cl
Canonical SMILES:
ClCc1ccc(cc1)Cl
InChI:
InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKey:
JQZAEUFPPSRDOP-UHFFFAOYSA-N

Cite this record

CBID:70359 http://www.chembase.cn/molecule-70359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(chloromethyl)benzene
IUPAC Traditional name
4-chlorobenzal chloride
Synonyms
α,4-Dichlorotoluene
4-Chlorobenzyl chloride
1-Chloro-4-(chloromethyl)benzene
1-Chloro-4-(chloromethyl)benzene
alpha,4-Dichlorotoluene
4-Chlorobenzyl chloride
α,4-二氯甲苯
4-氯氯苄
4-氯苄氯
CAS Number
104-83-6
EC Number
203-242-7
MDL Number
MFCD00000914
Beilstein Number
471558
PubChem SID
24847054
24854308
162036079
PubChem CID
7723

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1645327  LogD (pH = 7.4) 3.1645327 
Log P 3.1645327  Molar Refractivity 40.7297 cm3
Polarizability 15.85793 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
26-30°C expand Show data source
26-30°C expand Show data source
27-29 °C expand Show data source
27-29 °C(lit.) expand Show data source
Boiling Point
216-222 °C(lit.) expand Show data source
216-222°C expand Show data source
220-221°C expand Show data source
Flash Point
107°C expand Show data source
107°C(225°F) expand Show data source
108 °C expand Show data source
226.4 °F expand Show data source
Density
1.275 expand Show data source
Refractive Index
1.5575 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
RTECS
XT0720000 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
3427 expand Show data source
UN3427 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34-43-51/53 expand Show data source
34-52/53 expand Show data source
Safety Statements
24-26-36/37/39-45-61 expand Show data source
26-36/37/39-45-61 expand Show data source
TSCA Listed
false expand Show data source
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-H302-H312-H332-H317-H411-H401 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
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3427 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 111961 external link
Packaging
100, 500 g in poly bottle
Application
Reagent used in derivatization of, for example, a calix[4]arene1 and a tryptamine.2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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