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87842-52-2 molecular structure
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2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane

ChemBase ID: 81906
Molecular Formular: C9H17BrO2
Molecular Mass: 237.13408
Monoisotopic Mass: 236.04119178
SMILES and InChIs

SMILES:
O1C(OCC(C1)(C)C)(CCBr)C
Canonical SMILES:
BrCCC1(C)OCC(CO1)(C)C
InChI:
InChI=1S/C9H17BrO2/c1-8(2)6-11-9(3,4-5-10)12-7-8/h4-7H2,1-3H3
InChIKey:
HSWLDQSQVWEZIG-UHFFFAOYSA-N

Cite this record

CBID:81906 http://www.chembase.cn/molecule-81906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane
IUPAC Traditional name
2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane
Synonyms
2-(2-bromoethyl)-2,5,5-trimethyl-1,3-dioxane
2-(2-Bromoethyl)-2,5,5-trimethyl-1,3-dioxane
2-(2-溴乙基)-2,5,5-三甲基-1,3-二氧杂环己烷
CAS Number
87842-52-2
MDL Number
MFCD00075491
Beilstein Number
4305359
PubChem SID
162069025
24849952
PubChem CID
2777913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.631913  LogD (pH = 7.4) 2.631913 
Log P 2.631913  Molar Refractivity 52.2497 cm3
Polarizability 20.725403 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
72-73 °C/0.6 mmHg(lit.) expand Show data source
72-73°C/0.6mm expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93.4°C expand Show data source
Density
1.26 g/mL at 25 °C(lit.) expand Show data source
1.260 expand Show data source
Refractive Index
1.4700 expand Show data source
n20/D 1.470(lit.) expand Show data source
Storage Warning
Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90.0% (AT) expand Show data source
95% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C9H17BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16175 external link
Other Notes
Masked 2-bromoethyl methyl ketone forming a stable Grignard reagent1,2
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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