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2039-86-3 molecular structure
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1-bromo-3-ethenylbenzene

ChemBase ID: 9969
Molecular Formular: C8H7Br
Molecular Mass: 183.04518
Monoisotopic Mass: 181.97311222
SMILES and InChIs

SMILES:
c1cc(cc(c1)C=C)Br
Canonical SMILES:
C=Cc1cccc(c1)Br
InChI:
InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2
InChIKey:
KQJQPCJDKBKSLV-UHFFFAOYSA-N

Cite this record

CBID:9969 http://www.chembase.cn/molecule-9969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-ethenylbenzene
IUPAC Traditional name
1-bromo-3-ethenylbenzene
Synonyms
3-Bromostyrene
3-Bromostyrene
1-Bromo-3-vinylbenzene
3-Bromostyrene 99%
1-Bromo-3-vinylbenzene
3-溴苯乙烯
CAS Number
2039-86-3
EC Number
218-025-2
MDL Number
MFCD00000088
Beilstein Number
2038490
PubChem SID
160973276
24848065
PubChem CID
74870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4787004  LogD (pH = 7.4) 3.4787004 
Log P 3.4787004  Molar Refractivity 43.3671 cm3
Polarizability 16.545082 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)
Boiling Point
73°C/3mm expand Show data source
73-74°C/3mm expand Show data source
74-75 °C/3 mmHg(lit.) expand Show data source
74-75°C/3mm expand Show data source
Flash Point
154.4 °F expand Show data source
67°C(152°F) expand Show data source
68 °C expand Show data source
68°C expand Show data source
Density
1.404 expand Show data source
1.406 expand Show data source
1.406 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5910 expand Show data source
n20/D 1.591(lit.) expand Show data source
Storage Warning
IRRITANT, KEEP COLD expand Show data source
Irritant/Keep Cold 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
97%, stab. with 0.1% 4-tert-butylcatechol expand Show data source
Contains
0.1% 3,5-di-tert-butylcatechol as inhibitor expand Show data source
Linear Formula
H2C=CHC6H4Br expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR17825 external link
Stabilised with 4-tert-butylcatechol
Sigma Aldrich - 132675 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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