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1204-21-3 molecular structure
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2-bromo-1-(2,5-dimethoxyphenyl)ethan-1-one

ChemBase ID: 88750
Molecular Formular: C10H11BrO3
Molecular Mass: 259.09654
Monoisotopic Mass: 257.98915621
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)OC)C(=O)CBr)C
Canonical SMILES:
COc1ccc(c(c1)C(=O)CBr)OC
InChI:
InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
InChIKey:
RGQNFYVSEWDUEI-UHFFFAOYSA-N

Cite this record

CBID:88750 http://www.chembase.cn/molecule-88750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(2,5-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(2,5-dimethoxyphenyl)ethanone
Synonyms
2-Bromo-2',5'-dimethoxyacetophenone
2-Bromo-1-(2,5-dimethoxyphenyl)ethan-1-one
2,5-Dimethoxyphenacyl bromide
2-Bromo-2′,5′-dimethoxyacetophenone
2-Bromo-1-(2,5-dimethoxyphenyl)ethanone
2-溴-2′,5′-二甲氧基苯乙酮
CAS Number
1204-21-3
EC Number
214-873-2
MDL Number
MFCD00000198
PubChem SID
24846651
162075659
PubChem CID
70997

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.869868  H Acceptors
H Donor LogD (pH = 5.5) 1.9383899 
LogD (pH = 7.4) 1.9383899  Log P 1.9383899 
Molar Refractivity 57.1239 cm3 Polarizability 21.89926 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-85 °C(lit.) expand Show data source
83-85°C expand Show data source
Storage Warning
Toxic/Lachrymatory expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-27-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
(CH3O)2C6H3COCH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 104582 external link
Packaging
5, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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