1-bromo-4-ethynylbenzene

• ChemBase ID: 69253
• Molecular Formular: C8H5Br
• Molecular Mass: 181.0293
• Monoisotopic Mass: 179.95746216
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 766-96-1
• EC Number: 000-000-0
• MDL Number: MFCD00168822
• Beilstein Number: 1209726
• PubChem SID: 24852405; 162034980
• PubChem CID: 136603

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: 15.641997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Ethanol
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 62-63°C; 64-67 °C(lit.); 64-67°C; 64-67°C
• Boiling Point: 88-90°C/16mm

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53; 36/37/38
• Safety Statements: 26-37; 61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: HC≡CC6H4Br

DETAILS

Sigma Aldrich - 206512

Packaging
1 g in glass bottle

Toronto Research Chemicals - B686435

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)