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766-96-1 molecular structure
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1-bromo-4-ethynylbenzene

ChemBase ID: 69253
Molecular Formular: C8H5Br
Molecular Mass: 181.0293
Monoisotopic Mass: 179.95746216
SMILES and InChIs

SMILES:
C(#C)c1ccc(cc1)Br
Canonical SMILES:
C#Cc1ccc(cc1)Br
InChI:
InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChIKey:
LTLVZQZDXQWLHU-UHFFFAOYSA-N

Cite this record

CBID:69253 http://www.chembase.cn/molecule-69253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-ethynylbenzene
IUPAC Traditional name
1-bromo-4-ethynylbenzene
Synonyms
1-Bromo-4-ethynylbenzene
4-Bromophenylacetylene
(4-Bromphenyl)acetylene
1-Bromo-4-ethynylbenzene
4-Bromophenylacetylene
1-Bromo-4-ethynyl-benzene
1-溴-4-苯乙炔
(4-溴苯基)乙炔
CAS Number
766-96-1
EC Number
000-000-0
MDL Number
MFCD00168822
Beilstein Number
1209726
PubChem SID
162034980
24852405
PubChem CID
136603

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8928337  LogD (pH = 7.4) 2.8928337 
Log P 2.8928337  Molar Refractivity 38.8531 cm3
Polarizability 15.641997 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
Chloroform expand Show data source
Diethyl Ether expand Show data source
Ethanol expand Show data source
Apperance
Off-White to Pale Orange Solid expand Show data source
Melting Point
62-63°C expand Show data source
64-67 °C(lit.) expand Show data source
64-67°C expand Show data source
64-67°C expand Show data source
Boiling Point
88-90°C/16mm expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 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
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-51/53 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
61 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
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HC≡CC6H4Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 206512 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - B686435 external link
Starting material for heterocyclotriynes, second-order nonlinear optical materials, and unsymmetrical 1,4-diarylbutadiynes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Godt, A.: J. Org. Chem., 62, 7471 (1997)
  • • Guo, L., et al.: Organometallics, 16, 1685 (1997)
  • • Wu, I.-Y, et al.: Organomettalics, 17, 2188 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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