1-Bromo-3-ethynylbenzene

C8H5BrCAS 766-81-4181.03 g/mol

Open in Covalent MOL file
Br
AlkyneAryl halide

Properties

Molecular formula
C8H5Br
Molar mass
181.03 g/mol
Exact mass
179.9575 Da
Boiling point
87 °C (at 15 Torr)
logP
2.43Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
766-81-4
SMILES
C#Cc1cccc(Br)c1
InChIKey
TZDXNFAAJNEYIO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H

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Names and synonyms

3 names
  • Benzene, 1-bromo-3-ethynyl-
  • m-Bromophenylacetylene
  • (3-Bromophenyl)acetylene

Work with 1-Bromo-3-ethynylbenzene

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

1,3-Diethynylbenzene1785-61-165 % similar 3-Bromobenzonitrile6952-59-657 % similar 1-Ethynyl-3-fluorobenzene2561-17-354 % similar 3-Chlorophenylacetylene766-83-654 % similar 1,3-Dibromobenzene108-36-152 % similar 3-Hydroxyphenylacetylene10401-11-352 % similar 3-Ethynylaniline54060-30-952 % similar 3-Methylphenylacetylene766-82-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Bromo-2-ethynylbenzene766-46-1 4-Bromophenylacetylene766-96-1 Bromophenylacetylene932-87-6

Elsewhere

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