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40258-78-4 molecular structure
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1-bromoethyl acetate

ChemBase ID: 162885
Molecular Formular: C4H7BrO2
Molecular Mass: 167.00118
Monoisotopic Mass: 165.96294146
SMILES and InChIs

SMILES:
O(C(Br)C)C(=O)C
Canonical SMILES:
CC(OC(=O)C)Br
InChI:
InChI=1S/C4H7BrO2/c1-3(5)7-4(2)6/h3H,1-2H3
InChIKey:
IIASCQBFNHWZBE-UHFFFAOYSA-N

Cite this record

CBID:162885 http://www.chembase.cn/molecule-162885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromoethyl acetate
IUPAC Traditional name
1-bromoethyl acetate
Synonyms
(RS)-1-Acetoxyethyl Bromide
1-Acetoxyethyl Bromide
1-Bromoethyl Acetate
α-Bromoethyl Acetate
1-Bromoethyl Acetate
CAS Number
40258-78-4
PubChem SID
162257020
PubChem CID
11137505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11137505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5471943  LogD (pH = 7.4) 0.5471943 
Log P 0.5471943  Molar Refractivity 29.7111 cm3
Polarizability 11.874089 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
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B684305 external link
1-Bromoethyl Acetate is a 1-haloalkyl ester that is used in the modification of of antibiotics.

REFERENCES

REFERENCES

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  • • Zakrzewski, J. et al.: Pol. J. Chem. Technol., 8, 83 (2006)
  • • Kamachi, H. et al.: J. Antibiot., 41, 1602 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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