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106-95-6 molecular structure
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3-bromoprop-1-ene

ChemBase ID: 77999
Molecular Formular: C3H5Br
Molecular Mass: 120.9758
Monoisotopic Mass: 119.95746216
SMILES and InChIs

SMILES:
BrCC=C
Canonical SMILES:
BrCC=C
InChI:
InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2
InChIKey:
BHELZAPQIKSEDF-UHFFFAOYSA-N

Cite this record

CBID:77999 http://www.chembase.cn/molecule-77999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromoprop-1-ene
IUPAC Traditional name
allyl bromide
Synonyms
Allyl bromide
3-Bromopropene
3-Bromopropylene
3-Bromo-1-propene
Bromoallylene
2-Propenyl bromide
UN 1099
Allyl bromide
Allyl bromide
3-Bromoprop-1-ene 99%
3-溴-1-丙烯
烯丙基溴
CAS Number
106-95-6
EC Number
203-446-6
MDL Number
MFCD00000244
Beilstein Number
605308
Merck Index
14288
PubChem SID
24845881
24845882
162042835
24890713
24860486
PubChem CID
7841
Chemspider ID
7553
Wikipedia Title
Allyl_bromide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7527598  LogD (pH = 7.4) 1.7527598 
Log P 1.7527598  Molar Refractivity 23.4585 cm3
Polarizability 8.805095 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)
Solubility
Very slightly soluble in water expand Show data source
Apperance
Clear to light yellow liquid expand Show data source
Melting Point
-119 °C expand Show data source
-119 °C(lit.) expand Show data source
-119°C expand Show data source
Boiling Point
70-71 °C(lit.) expand Show data source
70-71°C expand Show data source
71 °C expand Show data source
Flash Point
-1 °C expand Show data source
-2 - -1 °C expand Show data source
-2°C(28°F) expand Show data source
30.2 °F expand Show data source
Auto Ignition Point
280 °C expand Show data source
554 °F expand Show data source
Density
1.398 expand Show data source
1.398 g/cm3 expand Show data source
1.398 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4700 expand Show data source
n20/D 1.469 expand Show data source
n20/D 1.469(lit.) expand Show data source
Vapor Density
4.2 (vs air) expand Show data source
Storage Warning
Highly Flammable/Corrosive/Toxic/Moisture Sensitive/Light Sensitive/Keep Cold expand Show data source
Light Sensitive expand Show data source
RTECS
UC7090000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1099 expand Show data source
UN1099 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Risk Statements
11-25-34-50 expand Show data source
45-46-11-23/25-34-50 expand Show data source
45-46-11-25-34-50 expand Show data source
R11, R25 expand Show data source
Safety Statements
16-26-36/37/39-45-60-61 expand Show data source
16-26-36/37/39-45-61 expand Show data source
53-16-26-36/37/39-45-61 expand Show data source
S16, S28A, S29, S33, S36/37, S39, S45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
3
1
expand Show data source
Explode Limits
4.3 - 7.3 % expand Show data source
7.3 % expand Show data source
GHS Hazard statements
H225-H301-H314-H340-H350-H400 expand Show data source
H225-H301-H314-H400 expand Show data source
H225-H301-H330-H340-H350-H314-H318-H400 expand Show data source
GHS Precautionary statements
P201-P210-P273-P280-P301 + P310-P305 + P351 + P338 expand Show data source
P210-P273-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
P210-P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1099 3/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
99% expand Show data source
99%, stab. with 300-1000ppm Propylene oxide expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
Contains
≤1000 ppm propylene oxide as stabilizer expand Show data source
silver wool as stabilizer expand Show data source
silverwool as stabilizer expand Show data source
Linear Formula
CH2=CHCH2Br expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 337528 external link
Packaging
1 L in glass bottle
250 mL in glass bottle
Sigma Aldrich - A29585 external link
Packaging
1, 3 kg in glass bottle
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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