Basic information
- CAS
766-96-1- Standard SMILES
C#Cc1ccc(Br)cc1- InChIKey
LTLVZQZDXQWLHU-UHFFFAOYSA-N- Molecular formula
- C8H5Br
- Average molar mass
- 181.03 g/mol
- Monoisotopic mass
- 179.95746226
Names & identifiers
- Preferred name
- Benzene, 1-bromo-4-ethynyl-
- IUPAC
- 1-bromo-4-ethynylbenzene
- English name
- 4-Bromophenylacetylene
- Molecular formula
- C8H5Br
- Molecular weight
- 181.03
Names & synonyms
1-Bromo-4-ethynylbenzene766-96-1Benzene, 1-bromo-4-ethynyl-DTXSID20227419RefChem:562422DTXCID70149910628-102-64-bromophenylacetylene(4-bromophenyl)acetylene1-Bromo-4-ethynyl-benzene4'-Bromophenyl acetyleneMFCD00168822
Show more names
(4-BromphenyL1-ETHYNYL-4-BROMOBENZENE4-Bromophenylacetylene 98%(4-BROMPHENYL)-ACETYLEN 97%1-Bromo-4-ethynylbenzene >
p-bromophenylacetylene(4-Bromphenyl)acetylene4-bromo-1-ethynylbenzenep-Bromphenylacetylenp-bromophenyl acetylenepara-bromophenylacetylene1-bromo-4-ethynyl benzene1-Bromo-4-ethynylbenzene #
Database identifiers
- CAS
766-96-1- PubChem CID
- 136603
- DTXSID
DTXSID20227419- EC Number
- 628-102-6
- Nikkaji
- J503.243A
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 123
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 64 · 64-67 °C(lit.)
- Boiling point
- 88 · 88-90°C 16mm
- Density
- 1.4255 · 1.4255 (rough estimate)
- refractive index
- 1.6411 · 1.6411 (estimate)
- Flash point
- 88 · 88-90°C/16mm
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Soluble in chloroform, diethyl ether and ethanol.
- form
- Powder, Crystalline Powder or Solid
- color
- White to yellow
- BRN
- 1209726 · 1209726
- InChI
- InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
- InChIKey
- LTLVZQZDXQWLHU-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(C#C)C=C1
- CAS DataBase Reference
- 766 · 766-96-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · Benzene, 1-bromo-4-ethynyl-(766-96-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H411
- Precautionary statements
- 264 · P264-P270-P273-P301+P312-P391-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-51/53
- Safety Statements
- 61 · 61
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 2 · 2
- HazardClass
- 9 · 9
- PackingGroup
- III
- HS Code
- 29039990 · 29039990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29039990
- risk_code
- 22-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 61
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302-H411
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
- Precautionary statements
- P264-P270-P273-P301+P312-P391-P501
Chemistry & industry
Applications
UsesStarting material for heterocyclotriynes, second-order nonlinear optical materials, and unsymmetrical 1,4-diarylbutadiynes
Uses4-Bromophenylacetylene, is used as the starting material for second-order nonlinear optical materials, heterocyclotriynes, and unsymmetrical 1,4-diarylbutadiynes.
Uses1-Bromo-4-ethynylbenzene was used in the synthesis of 1-bromo-4-(4′-tetrahydropyranyloxy-1′-ethynylphenyl)benzene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
47 records
Compound notes
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