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72-54-8 molecular structure
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1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

ChemBase ID: 108635
Molecular Formular: C14H10Cl4
Molecular Mass: 320.0412
Monoisotopic Mass: 317.95366104
SMILES and InChIs

SMILES:
ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Canonical SMILES:
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
InChI:
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
InChIKey:
AHJKRLASYNVKDZ-UHFFFAOYSA-N

Cite this record

CBID:108635 http://www.chembase.cn/molecule-108635.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)ethyl]benzene
IUPAC Traditional name
DDD
dichlorodiphenyldichloroethane
Synonyms
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane
4,4′-DDD
2,2-bis(p-CHLOROPHENYL)-1,1-DICHLOROETHANE
4,4′-DDD
TDE
1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane
Dichlorodiphenyldichloroethane
1,1-Bis(4-chlorophenyl)-2,2-dichloroethane
4,4'-DDD
4,4'-TDE
Dilene
ME 1700
NSC 8941
Rhothane
p,p'-DDD
4,4'-1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane
p,p'-Dichlorodiphenyldichloroethane
p,p'-Dichlorodiphenylethylene Dichloride
2,2-Bis(4-chlorophenyl)-1,1-dichloroethane
p,p'-TDE
2,2-Di(p-chlorophenyl)-1,1-dichloroethane
4,4'-Dichlorodiphenyldichloroethane
4,4′-DDD solution
1,1-二氯-2,2-双(4-氯苯基)乙烷
1,1-二氯-2,2-双(4-氯苯基)乙烷
4,4′-DDD 溶液
CAS Number
72-54-8
EC Number
200-783-0
MDL Number
MFCD00000851
Beilstein Number
4-05-00-01884
1914072
PubChem SID
24891742
24872524
24872212
162094603
24861831
24864968
24891743
PubChem CID
6294
CHEBI ID
27841
CHEMBL
196590
Chemspider ID
6057
KEGG ID
C06636
MeSH Name
DDD
Wikipedia Title
Dichlorodiphenyldichloroethane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.110365  LogD (pH = 7.4) 6.110365 
Log P 6.110365  Molar Refractivity 79.9654 cm3
Polarizability 30.932915 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)
Solubility
0.09 mg/L in water expand Show data source
Apperance
Colorless and crystalline expand Show data source
Melting Point
109.5 °C (229.1°F) expand Show data source
109-110°C expand Show data source
109-111 °C expand Show data source
94-96 °C expand Show data source
Boiling Point
193°C expand Show data source
350 °C (662°F) expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Vapor Pressure
1.35×10-6 mm Hg expand Show data source
Partition Coefficient
6.02 (octanol-water) expand Show data source
Henry Constant
6.6×10-6 atm ? m3/mol expand Show data source
Atmospheric OH Rate Constant
4.34×10-12 cm3/molecule ? s expand Show data source
RTECS
KI0700000 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
UN Number
1230 expand Show data source
2811 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
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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
6.1 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
11-23/24/25-39/23/24/25-50/53 expand Show data source
21-25-40-50/53 expand Show data source
R:25-27 expand Show data source
Safety Statements
16-36/37-45-61 expand Show data source
36/37-45-60-61 expand Show data source
7-16-36/37-45 expand Show data source
R expand Show data source
S:28-29-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
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
H225-H301 + H311 + H331-H370-H410 expand Show data source
H225-H301-H311-H331-H370 expand Show data source
H301-H312-H351-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
P273-P280-P301 + P310-P501 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 1230 3/PG 2 expand Show data source
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Half Life
4 days in air; 160 days in anaerobic soil; when in water (hydrolysis), depends on various factors (one or more decades in rivers and lakes, 190 years at 27 °C and pH 3–5) expand Show data source
Gene Information
mouse ... Esr1(13982)rat ... Ar(24208) expand Show data source
Purity
97% expand Show data source
Concentration
20 μg/mL in methanol 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
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 1000 mg expand Show data source
Linear Formula
(ClC6H4)2CHCHCl2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05208146 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 35486 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - D434185 external link
4,4'-Dichlorodiphenyldichloroethane is a synthetic organochlorine insecticide. 4,4'-Dichlorodiphenyldichloroethane is a metabolite of 4,4'-Dichlorodiphenyltrichloroethane (D434195). 4,4'-Dichlorodiphenyldichloroethane is a probable carcinogen (Group B2).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tao, S. et al.: Environ. Sci. Technol., 39, 2494 (2005)
  • • Zhou, Q. et al.: J. Chrom. A, 1216, 6680 (2005)
  • • Weiderpass, E. et al.: Cancer Epidemiol. Biomark. Prev,., 9, 487 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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