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61847-07-2 molecular structure
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(2S)-2-(2-bromoethyl)oxirane

ChemBase ID: 158398
Molecular Formular: C4H7BrO
Molecular Mass: 151.00178
Monoisotopic Mass: 149.96802684
SMILES and InChIs

SMILES:
C1[C@@H](O1)CCBr
Canonical SMILES:
BrCC[C@H]1CO1
InChI:
InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2/t4-/m0/s1
InChIKey:
ZKODPGZNBMIZFX-BYPYZUCNSA-N

Cite this record

CBID:158398 http://www.chembase.cn/molecule-158398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2-bromoethyl)oxirane
IUPAC Traditional name
(2S)-2-(2-bromoethyl)oxirane
Synonyms
(S)-(-)-4-Bromo-1,2-epoxybutane
(S)-(-)-(2-Bromoethyl)oxirane
(S)-(-)-4-溴-1,2-环氧丁烷
(S)-(-)-(2-溴乙基)环氧乙烷
CAS Number
61847-07-2
MDL Number
MFCD00042984
Beilstein Number
1560144
PubChem SID
162252534
24850280
PubChem CID
12442451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
16995 external link Add to cart Please log in.
Data Source Data ID
PubChem 12442451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9227364  LogD (pH = 7.4) 0.9227364 
Log P 0.9227364  Molar Refractivity 27.9059 cm3
Polarizability 10.964127 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80 °C/50 mmHg(lit.) expand Show data source
Flash Point
138.2 °F expand Show data source
59 °C expand Show data source
Density
1.521 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.476 expand Show data source
Optical Rotation
[α]20/D -26±1°, c = 0.3% in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥90% (sum of enantiomers, GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C4H7BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16995 external link
Other Notes
Versatile bifunctional chiral building block with two different electrophilic centers 1,2
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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