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2632-13-5 molecular structure
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2-bromo-1-(4-methoxyphenyl)ethan-1-one

ChemBase ID: 80781
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)OC)CBr
Canonical SMILES:
BrCC(=O)c1ccc(cc1)OC
InChI:
InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey:
XQJAHBHCLXUGEP-UHFFFAOYSA-N

Cite this record

CBID:80781 http://www.chembase.cn/molecule-80781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(4-methoxyphenyl)ethanone
Synonyms
ω-Bromo-4-methoxyacetophenone
4-Methoxyphenacyl bromide
2-Bromo-4′-methoxyacetophenone
2-bromo-1-(4-methoxyphenyl)ethan-1-one
2-Bromo-1-(4-methoxyphenyl)ethanone
2-(4-Methoxyphenyl)-2-oxoethyl bromide
2-Bromo-1-(4-methoxyphenyl)-1-ethanone
2-Bromo-1-[4-(methyloxy)phenyl]ethanone
2-Bromo-p-methoxyacetophenone
4-Methoxy-2'-bromoacetophenone
4'-Methoxyphenacyl Bromide
Bromomethyl 4-Methoxyphenyl Ketone
Bromomethyl p-Anisyl Ketone
Bromomethyl p-Methoxyphenyl Ketone
NSC 129010
p-Methoxyphenacyl Bromide
α-Bromo-4'-methoxyacetophenone
α-Bromo-p-methoxyacetophenone
ω-Bromo-4'-methoxyacetophenone
ω-Bromo-p-methoxyacetophenone
2-Bromo-4'-methoxyacetophenone
2-Bromo-4'-methoxyacetophenone
2-Bromo-1-(4-methoxyphenyl)ethan-1-one
4-(Bromoacetyl)anisole
4-Methoxyphenacyl bromide
2-bromo-1-(4-methoxyphenyl)ethanone
alpha-Bromo-4-methoxyacetophenone
2-Bromo-4'-methoxyacetophenone
ω-溴-4-甲氧基苯乙酮
4-甲氧基苯甲酰基甲基溴
2-溴-4′-甲氧基苯乙酮
2-溴-4'-甲氧基苯乙酮
CAS Number
2632-13-5
EC Number
220-118-8
MDL Number
MFCD00000201
Beilstein Number
743112
PubChem SID
24847233
162067901
PubChem CID
4965

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 2.0960612  Molar Refractivity 50.6607 cm3
Polarizability 19.334612 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.682729  H Acceptors
H Donor LogD (pH = 5.5) 2.0960612 
LogD (pH = 7.4) 2.0960612 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
68-72°C expand Show data source
69-71 °C(lit.) expand Show data source
69-71°C expand Show data source
69-72 °C expand Show data source
Storage Warning
Corrosive/Harmful/Lachrymatory/Light Sensitive/Keep Cold/ Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
34-36/37 expand Show data source
Safety Statements
26-27-28-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-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 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... PTPN6(5777) expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4COCH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 115665 external link
Packaging
5, 25, 100 g in glass bottle
Toronto Research Chemicals - B684720 external link
2-Bromo-4'-methoxyacetophenone is a α-haloacetophenone derivatives tested for inhibition of protein tyrosine phosphatases SHP-1 and PTP1B.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Taylor, W., et al.: Bioorg. Med. Chem., 4, 1515 (1996)
  • • Elchelby, M., et al.: Science, 283, 1544 (1996)
  • • Shen, K., et al.: J. Biol. Chem., 276, 47311 (1996)
  • • Wang, P., et al.: Biochemistry, 41, 6202 (1996)
  • • Reagent for protection of carboxylic acids as 4-methoxyphenacyl esters, which may be prepared in the presence of KF as base: Synthesis, 897 (1981) andcan be cleaved photolytically: J. Org. Chem., 38, 3771 (1973). Peptide bonds are generally unaffected by irradiation but some cleavage of trityl protecting groups may occur. See also Appendix 6. For further discussion of this and other photo-removable protecting groups, see: Synthesis, 1 (1980); Org. Photochem., 9, 225 (1987).
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PATENTS

PATENTS

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INTERNET

INTERNET

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