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170894-53-8 molecular structure
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2-bromo-1-(2,4-dichlorophenyl)ethan-1-one

ChemBase ID: 75909
Molecular Formular: C8H5BrCl2O
Molecular Mass: 267.9347
Monoisotopic Mass: 265.89008214
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)Cl)Cl)CBr
Canonical SMILES:
BrCC(=O)c1ccc(cc1Cl)Cl
InChI:
InChI=1S/C8H5BrCl2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
InChIKey:
DASJDMQCPIDJIF-UHFFFAOYSA-N

Cite this record

CBID:75909 http://www.chembase.cn/molecule-75909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(2,4-dichlorophenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(2,4-dichlorophenyl)ethanone
Synonyms
2-Bromo-2',4'-dichloroacetophenone
α-Bromo-2,4-dichloroacetophenone
ω-Bromo-2,4-dichloroacetophenone
2-Bromo-2',4'-dichloroacetophenone
2,4-Dichlorophenacyl bromide
2,4-Dichlorophenyl Bromomethyl Ketone
2-Bromo-1-(2,4-dichlorophenyl)ethanone
2',4'-Dichloro-2-bromoacetophenone
2-Bromo-1-(2,4-dichlorophenyl)ethan-1-one
2-Bromo-2',4'-dichloroacetophenone
2,4-Dichlorophenacyl bromide 97%
2-Bromo-2′,4′-dichloroacetophenone
2-BROMO-2',4'-DICHLOROACETOPHENONE
2-溴-2′,4′-二氯苯乙酮
CAS Number
170894-53-8
2631-72-3
EC Number
220-116-7
MDL Number
MFCD00053005
PubChem SID
162040827
24881564
PubChem CID
75828

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.972369  H Acceptors
H Donor LogD (pH = 5.5) 3.4618218 
LogD (pH = 7.4) 3.4618218  Log P 3.4618218 
Molar Refractivity 53.8071 cm3 Polarizability 20.752779 Å3
Polar Surface Area 17.07 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
Methanol expand Show data source
Apperance
Orange Oil expand Show data source
Melting Point
25-29 °C(lit.) expand Show data source
25-29°C expand Show data source
25-29°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1759 expand Show data source
MSDS Link
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
III expand Show data source
Risk Statements
34 expand Show data source
36/37/38 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H318-H335 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2C6H3COCH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 595268 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - B683405 external link
2-Bromo-2',4'-dichloroacetophenone is a metabolite of the insecticide Bromfenvinphos. It is also a useful intermediate in the preparation of substituted acetophenone derivatives.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gwiazda, M. et al.: Organika, 85 (1976)
  • • Szatkowska, B. et al.: Food Chem. Toxicol., 49, 502 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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