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766-96-1

Basic Information
CAS No.: 766-96-1
Name: 4-Bromophenylacetylene
Article Data: 97
Molecular Structure:
Molecular Structure of 766-96-1 (4-Bromophenylacetylene)
Formula: C8H5Br
Molecular Weight: 181.032
Synonyms: (4-Bromophenyl)ethyne;(p-Bromophenyl)acetylene;(p-Bromophenyl)ethyne;1-(4-Bromophenyl)acetylene;1-Bromo-4-ethynylbenzene;4-Bromo(ethynyl)benzene;4-Bromo-1-ethynylbenzene;p-Ethynylbromobenzene;
EINECS: -0
Density: 1.5 g/cm3
Melting Point: 64-67 °C(lit.)
Boiling Point: 199.2 °C at 760 mmHg
Flash Point: 77.9 °C
Appearance: off-white solid
Hazard Symbols: HarmfulXn,DangerousN
Risk Codes: 22-51/53
Safety: 61
Transport Information: UN 3077 9/PG 3
PSA: 0.00000
LogP: 2.43040
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Specification

The Benzene,1-bromo-4-ethynyl-, with CAS registry number 766-96-1, belongs to the following product categories: (1)Aromatic Halides (substituted); (2)pharmacetical; (3)Aromatics Compounds; (4)Aromatics; (5)Alkynyl; (6)Halogenated Hydrocarbons; (7)Organic Building Blocks. It has the systematic name of 1-bromo-4-ethynylbenzene. This chemical is a kind of off-white solid.

Physical properties of Benzene,1-bromo-4-ethynyl-: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 151.53; (6)ACD/BCF (pH 7.4): 151.53; (7)ACD/KOC (pH 5.5): 1265.94; (8)ACD/KOC (pH 7.4): 1265.94; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 41.53 cm3; (15)Molar Volume: 120.6 cm3; (16)Polarizability: 16.46×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Enthalpy of Vaporization: 41.76 kJ/mol; (19)Vapour Pressure: 0.488 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-4-(1,1-dichloro-ethyl)-benzene. This reaction will need reagent KOH and solvent ethanol. The yield is about 45%.

Uses of p-Chloropropiophenone: it can be used to produce C8H5Br4P. This reaction will need reagent PBr3. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-bromo-4-ethynyl- is harmful if swallowed. And this chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment, so avoid release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(C#C)cc1
(2)InChI: InChI=1/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
(3)InChIKey: LTLVZQZDXQWLHU-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
(5)Std. InChIKey: LTLVZQZDXQWLHU-UHFFFAOYSA-N