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4666-78-8 molecular structure
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1-bromo(2H3)ethene

ChemBase ID: 138995
Molecular Formular: C2H3Br
Molecular Mass: 106.94922
Monoisotopic Mass: 105.9418121
SMILES and InChIs

SMILES:
C=CBr
Canonical SMILES:
BrC=C
InChI:
InChI=1S/C2H3Br/c1-2-3/h2H,1H2
InChIKey:
INLLPKCGLOXCIV-UHFFFAOYSA-N

Cite this record

CBID:138995 http://www.chembase.cn/molecule-138995.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo(2H3)ethene
IUPAC Traditional name
1-bromo(2H3)ethene
Synonyms
Vinyl-d3 bromide
乙烯基-d3 溴化物
CAS Number
4666-78-8
MDL Number
MFCD00209809
PubChem SID
24872840
162233246
PubChem CID
16213622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
493503 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5887144  LogD (pH = 7.4) 1.5887144 
Log P 1.5887144  Molar Refractivity 17.5954 cm3
Polarizability 7.0416255 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-139 °C(lit.) expand Show data source
Boiling Point
16 °C/750 mmHg(lit.) expand Show data source
Auto Ignition Point
986 °F expand Show data source
Density
1.56 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.435(lit.) expand Show data source
Vapor Pressure
1551 mmHg ( 37.8 °C) expand Show data source
Vapor Density
3.8 (vs air) expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Highly flammable Highly flammable (F+) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1085 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
2.1 expand Show data source
Risk Statements
45-12 expand Show data source
Safety Statements
53-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H220-H280-H350 expand Show data source
GHS Precautionary statements
P201-P210-P308 + P313-P410 + P403 expand Show data source
RID/ADR
UN 1085 2.1 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Contains
hydroquinone as stabilizer expand Show data source
Mol. Weight
mol wt 109.91 g/mol by atom % calculation expand Show data source
Linear Formula
D2C=CDBr expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 493503 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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