chempirical

Bromophenylacetylene

C8H5BrCAS 932-87-6181.03 g/mol

Open in Covalent MOL file
Br
Alkyne

Properties

Molecular formula
C8H5Br
Molar mass
181.03 g/mol
Exact mass
179.9575 Da
logP
2.39Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P271, P280, P304+P340, P305+P354+P338, P317

Identifiers

CAS number
932-87-6
SMILES
C1=CC=C(C=C1)C#CBr
InChIKey
BPVHWNVBBDHIQU-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Br/c9-7-6-8-4-2-1-3-5-8/h1-5H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 2-Bromoethynylbenzene
  • (Bromoethynyl)benzene
  • Benzene, (bromoethynyl)-
  • 1-Bromo-2-phenylacetylene
  • Phenylethynyl bromide
  • 1-Phenyl-2-bromoacetylene
  • Phenylbromoethyne
  • (2-Bromoethynyl)benzene
  • Bromoethynylbenzene
  • Phenylbromoacetylene
  • 1-Bromo-2-phenyl-acetylene

Reactions

Work with Bromophenylacetylene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diphenylacetylene501-65-561 % similar 1,4-Bis(2-phenylethynyl)benzene1849-27-058 % similar Diphenylbutadiyne886-66-855 % similar Methylphenylacetylene673-32-548 % similar 9,10-Bis(phenylethynyl)anthracene10075-85-146 % similar 3-Phenyl-2-propyn-1-ol1504-58-142 % similar 1-Phenyl-2-(trimethylsilyl)acetylene2170-06-142 % similar Phenylpropynal2579-22-842 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Bromo-2-ethynylbenzene766-46-1 1-Bromo-3-ethynylbenzene766-81-4 4-Bromophenylacetylene766-96-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook