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72-55-9 molecular structure
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1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

ChemBase ID: 126984
Molecular Formular: C14H8Cl4
Molecular Mass: 318.02532
Monoisotopic Mass: 315.93801098
SMILES and InChIs

SMILES:
Clc1ccc(C(=C(Cl)Cl)c2ccc(Cl)cc2)cc1
Canonical SMILES:
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
InChI:
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
InChIKey:
UCNVFOCBFJOQAL-UHFFFAOYSA-N

Cite this record

CBID:126984 http://www.chembase.cn/molecule-126984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
IUPAC Traditional name
P,P'-dde
Synonyms
Dichlorodiphenyldichloroethylene
Dichlorodiphenyldichloroethylene
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene solution
4,4′-DDE solution
4,4′-DDE solution
4,4′-DDE
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene
4,4′-DDE
1,1-二氯-2,2-双(4-氯苯基)乙烯 溶液
4,4′-DDE 溶液
4,4′-DDE 溶液
1,1-二氯-2,2-双(4-氯苯基)乙烯
1,1-二氯-2,2-双(4-氯苯基)乙烯
CAS Number
72-55-9
EC Number
200-659-6
208-759-1
200-784-6
MDL Number
MFCD00000837
Beilstein Number
1913355
PubChem SID
24861832
24864966
24872341
24872211
24872533
24847587
24869455
162221307
PubChem CID
3035
CHEBI ID
16598
CHEMBL
363207
Chemspider ID
2927
KEGG ID
C04596
Wikipedia Title
Dichlorodiphenyldichloroethylene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.105564  LogD (pH = 7.4) 6.105564 
Log P 6.105564  Molar Refractivity 99.3062 cm3
Polarizability 30.855082 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
88-90 °C(lit.) expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
KV9450000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
1262 expand Show data source
3077 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
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
11-23/24/25-39/23/24/25-51/53 expand Show data source
11-38-50/53-65-67 expand Show data source
22-40-50/53 expand Show data source
Safety Statements
16-36/37-45-61 expand Show data source
36/37-60-61 expand Show data source
7-16-36/37-45 expand Show data source
9-16-29-33-60-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H225-H301-H311-H331-H370-H411 expand Show data source
H302-H351-H410 expand Show data source
H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P260-P273-P280-P301 + P310-P311 expand Show data source
P210-P260-P280-P301 + P310-P311 expand Show data source
P261-P273-P301 + P310-P331-P501 expand Show data source
P273-P281-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
Eyeshields, 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 1230 3/PG 2 expand Show data source
UN 1262 3/PG 2 expand Show data source
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
mouse ... Esr1(13982)rat ... Ar(24208) expand Show data source
Purity
99% expand Show data source
Concentration
100 ng/μL in methanol expand Show data source
20 μg/mL in methanol expand Show data source
200 μg/mL in isooctane expand Show data source
5000 μg/mL in methanol expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 10 mL expand Show data source
ampule of 1000 mg expand Show data source
Linear Formula
(ClC6H4)2C=CCl2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 123897 external link
Biochem/physiol Actions
Metabolite of DDT. Potent androgen receptor antagonist, the presence of which has been associated with an increased risk of breast cancer development.
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 45838 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 35487 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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