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5000-65-7 molecular structure
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2-bromo-1-(3-methoxyphenyl)ethan-1-one

ChemBase ID: 70539
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
C(=O)(CBr)c1cc(ccc1)OC
Canonical SMILES:
BrCC(=O)c1cccc(c1)OC
InChI:
InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey:
IOOHBIFQNQQUFI-UHFFFAOYSA-N

Cite this record

CBID:70539 http://www.chembase.cn/molecule-70539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(3-methoxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(3-methoxyphenyl)ethanone
Synonyms
2-Bromo-1-(3-methoxyphenyl)ethanone
2-Bromo-3'-methoxyacetophenone
2-Bromo-1-(3-methoxyphenyl)ethan-1-one
3-(Bromoacetyl)anisole
3-Methoxyphenacyl bromide
3′-Methoxyphenacyl bromide
2-Bromo-3′-methoxyacetophenone
3'-Methoxyphenacyl Bromide
2-Bromo-1-(3-methoxyphenyl)ethanone
3-Methoxyphenacyl Bromide
NSC 405833
2-Bromo-3'-methoxyacetophenone
alpha-Bromo-3-methoxyacetophenone
2-Bromo-3'-methoxyacetophenone
3′-甲氧基苯乙酰溴
2-溴-3′-甲氧基苯乙酮
2-溴-3'-甲氧基苯乙酮
CAS Number
5000-65-7
EC Number
225-666-1
MDL Number
MFCD00000199
Beilstein Number
510128
PubChem SID
162036254
24847234
PubChem CID
101294

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.357832  H Acceptors
H Donor LogD (pH = 5.5) 2.0960612 
LogD (pH = 7.4) 2.0960612  Log P 2.0960612 
Molar Refractivity 50.6607 cm3 Polarizability 19.335155 Å3
Polar Surface Area 26.3 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
Ethyl Acetate expand Show data source
Apperance
Pale Green Solid expand Show data source
Melting Point
60-62 °C(lit.) expand Show data source
60-62°C expand Show data source
60-64°C expand Show data source
63-65°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Corrosive/Irritant/Light Sensitive/Lachrymatory/Keep Cold expand Show data source
IRRITANT 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
false expand Show data source
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
Purity
95+% expand Show data source
98% 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 - 115673 external link
Packaging
1, 10, 25 g in glass bottle
Toronto Research Chemicals - B684800 external link
Derivatizing reagent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Webster, S., et al.: Bioorg. Med. Chem. Lett., 20, 3265 (2010)
  • • Chezal, J., et al.: Eur. J. Med. Chem., 45, 2044 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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