Home > Compound List > Compound details
5061-21-2 molecular structure
click picture or here to close

3-bromooxolan-2-one

ChemBase ID: 68807
Molecular Formular: C4H5BrO2
Molecular Mass: 164.9853
Monoisotopic Mass: 163.9472914
SMILES and InChIs

SMILES:
C1(=O)C(CCO1)Br
Canonical SMILES:
O=C1OCCC1Br
InChI:
InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
InChIKey:
LFJJGHGXHXXDFT-UHFFFAOYSA-N

Cite this record

CBID:68807 http://www.chembase.cn/molecule-68807.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromooxolan-2-one
IUPAC Traditional name
3-bromooxolan-2-one
Synonyms
2-Bromo-4-hydroxybutyric acid γ-lactone
α-Bromo-γ-butyrolactone
3-Bromo-4,5-dihydro-2(3H)-furanone
alpha-Bromo-gamma-butyrolactone
3-Bromodihydro-2(3H)-furanone
2-Bromo-4-hydroxybutyric Acid-γ-lactone
3-Bromotetrahydrofuran-2-one
NSC 11726
NSC 56959
α-Bromo-γ-butyrolactone
alpha-Bromo-gamma-butyrolactone
3-Bromodihydrofuran-2(3H)-one
2-Bromo-4-butanolide
2-溴-4-羟丁酸-γ-内酯
α-溴-γ-丁内酯
α-溴-γ-丁内酮
CAS Number
5061-21-2
EC Number
225-764-4
MDL Number
MFCD00005387
Beilstein Number
107800
PubChem SID
162034537
24891884
PubChem CID
95463

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7457785  LogD (pH = 7.4) 0.7457785 
Log P 0.7457785  Molar Refractivity 27.7912 cm3
Polarizability 11.202383 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
Acetone expand Show data source
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Liquid expand Show data source
Boiling Point
137-139°C/6mm expand Show data source
138 °C/6 mmHg(lit.) expand Show data source
138°C/6mm expand Show data source
138°C at 6mm Hg expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.786 expand Show data source
1.786 g/mL at 25 °C(lit.) expand Show data source
1.994 expand Show data source
Refractive Index
1.508 expand Show data source
1.5080 expand Show data source
n20/D 1.508(lit.) expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold/Lachrymatory/Moisture Sensitive expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4H5BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - B59608 external link
Packaging
25, 100 g in glass bottle
Toronto Research Chemicals - B682070 external link
Lactams inhibit type Q arylesterase activity of human serum paraoxonase PON1.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aldridge, W., et al.: Biochem. J., 53, 110 (1953)
  • • Antikainen, M., et al.: J. Clin. Invest., 98, 883 (1953)
  • • Aviram, M., et al.: J. Clin. Invest., 101, 1581 (1953)
  • • Biggadike, K., et al.: J. Med. Chem., 43, 19 (1953)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle