1-bromo-2-ethynylbenzene

• ChemBase ID: 88821
• Molecular Formular: C8H5Br
• Molecular Mass: 181.0293
• Monoisotopic Mass: 179.95746216
• SMILES: Brc1c(cccc1)C#C
• Canonical SMILES: C#Cc1ccccc1Br
• InChI: InChI=1S/C8H5Br/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
• InChIKey: RVDOYUFNRDGYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-ethynylbenzene
• IUPAC Traditional name: 1-bromo-2-ethynylbenzene
• Synonyms: 1-Bromo-2-ethynylbenzene; 2-Bromophenylacetylene 97%; 1-Bromo-2-ethynylbenzene; 2-Bromophenylacetylene; 1-Bromo-2-ethynyl-benzene; 1-溴-2-苯乙炔

Database IDs

• CAS Number: 766-46-1
• MDL Number: MFCD01863358
• PubChem SID: 24872882; 162075725
• PubChem CID: 602067

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8928337
• LogD (pH = 7.4): 2.8928337
• Log P: 2.8928337
• Molar Refractivity: 38.8531 cm^3
• Polarizability: 15.646199 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Colourless Oil
• Boiling Point: 45-48°C/0.5mm Hg; 92-93 °C/20 mmHg(lit.); 92-93°C/20mm
• Flash Point: 145.4 °F; 63 °C; 63°C
• Density: 1.443; 1.443 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.595(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: HC≡CC6H4Br

DETAILS

Sigma Aldrich - 494178

Packaging
1 g in glass bottle

Toronto Research Chemicals - B686430

Starting material for heterocyclotriynes, second-order nonlinear optical materials, and unsymmetrical 1,4-diarylbutadiynes.

REFERENCES

• 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)