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5000-66-8 molecular structure
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2-bromo-1-(2-chlorophenyl)ethan-1-one

ChemBase ID: 40691
Molecular Formular: C8H6BrClO
Molecular Mass: 233.48964
Monoisotopic Mass: 231.92905449
SMILES and InChIs

SMILES:
c1(C(=O)CBr)c(Cl)cccc1
Canonical SMILES:
BrCC(=O)c1ccccc1Cl
InChI:
InChI=1S/C8H6BrClO/c9-5-8(11)6-3-1-2-4-7(6)10/h1-4H,5H2
InChIKey:
WZWWEVCLPKAQTA-UHFFFAOYSA-N

Cite this record

CBID:40691 http://www.chembase.cn/molecule-40691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(2-chlorophenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(2-chlorophenyl)ethanone
Synonyms
2-Bromo-1-(2-chlorophenyl)-1-ethanone
2-Bromo-2'-chloroacetophenone
2-Bromo-1-(2-chlorophenyl)ethan-1-one
2-Chlorophenacyl bromide, tech
2-bromo-1-(2-chlorophenyl)ethan-1-one
2-Bromo-2′-chloroacetophenone
2-Bromo-1-(2-chlorophenyl)ethanone
o-Chlorophenacyl Bromide
Bromomethyl 2-Chlorophenyl Ketone
2'-Chloro-2-bromoacetophenone
2-Chlorophenacyl bromide
2-Bromo-2'-chloroacetophenone
2-Bromo-2'-chloroacetophenone
2-BroMo-1-(2-chlorophenyl)ethanone
2-溴-2′-氯苯乙酮
2-溴-2'-氯苯乙酮
CAS Number
5000-66-8
MDL Number
MFCD00832993
PubChem SID
24881514
162045454
PubChem CID
2735785

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.003739  H Acceptors
H Donor LogD (pH = 5.5) 2.857777 
LogD (pH = 7.4) 2.857777  Log P 2.857777 
Molar Refractivity 49.0023 cm3 Polarizability 18.760376 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
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Liquid expand Show data source
Melting Point
107 - 108°C expand Show data source
Oil expand Show data source
Boiling Point
105 °C/1 mmHg(lit.) expand Show data source
105°C/1mm expand Show data source
162-166°C/20mm 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
Density
1.602 expand Show data source
1.602 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5910 expand Show data source
n20/D 1.590(lit.) expand Show data source
Hydrophobicity(logP)
2.363 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Store under N2 at 4°C expand Show data source
Storage Warning
Corrosive/Toxic/Harmful/Lachrymatory/Light Sensitive/Store under Argon/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2922 expand Show data source
UN1760 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
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
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 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
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 2922 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
> 95% expand Show data source
>95% expand Show data source
90% expand Show data source
95% expand Show data source
98% expand Show data source
TECH expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
ClC6H4COCH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 594482 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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