Product Name

  • Name

    1-Bromo-2-Ethynylbenzene

  • EINECS
  • CAS No. 766-46-1
  • Article Data42
  • CAS DataBase
  • Density 1.5 g/cm3
  • Solubility
  • Melting Point
  • Formula C8H5Br
  • Boiling Point 214.1 °C at 760 mmHg
  • Molecular Weight 181.032
  • Flash Point 87.2 °C
  • Transport Information
  • Appearance Colourless Oil
  • Safety 26-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 766-46-1 (1-Bromo-2-Ethynylbenzene)
  • Hazard Symbols IrritantXi
  • Synonyms 2'-Bromophenyl acetylene;2'-Bromophenylacetylene;Benzene, 1-bromo-2-ethynyl-;1-Bromo-2-ethynyl-benzene;
  • PSA 0.00000
  • LogP 2.43040

1-Bromo-2-Ethynylbenzene Specification

The 1-Bromo-2-Ethynylbenzene, with the CAS registry number 766-46-1, is also called Benzene, 1-bromo-2-ethynyl-. It is a kind of colourless oil, and belongs to the following product categories: Aromatic Halides (substituted); Aromatics Compounds; Aromatics; Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks. And the molecular formula of the chemical is C8H5Br.

The characteristics of 1-Bromo-2-Ethynylbenzene are as followings: (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)Density: 1.5 g/cm3; (19)Flash Point: 87.2 °C; (20)Enthalpy of Vaporization: 43.21 kJ/mol; (21)Boiling Point: 214.1 °C at 760 mmHg; (22)Vapour Pressure: 0.231 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccccc1C#C
(2)InChI: InChI=1/C8H5Br/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
(3)InChIKey: RVDOYUFNRDGYGU-UHFFFAOYAY

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