chempirical

1-Ethynyl-4-methoxybenzene

C9H8OCAS 768-60-5132.16 g/mol

Open in Covalent MOL file
O
AlkyneEther

Properties

Molecular formula
C9H8O
Molar mass
132.16 g/mol
Exact mass
132.0575 Da
Density
1.008 g/mL (at 17 °C)
Melting point
26–27 °C
Boiling point
85–90 °C (at 11 Torr)
logP
1.68Crippen estimate
Polar surface area
9.2 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
768-60-5
SMILES
C#Cc1ccc(OC)cc1
InChIKey
KBIAVTUACPKPFJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3

Weigh it out

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

Names and synonyms

18 names · show all
  • Benzene, 1-ethynyl-4-methoxy-
  • Anisole, p-ethynyl-
  • (p-Methoxyphenyl)acetylene
  • Anisylacetylene
  • p-Anisylacetylene
  • p-Ethynylanisole
  • (4-Methoxyphenyl)acetylene
  • 4-Ethynylanisole
  • p-Methoxyphenylethyne
  • p-Anisylethyne
  • 4-Methoxyphenylethyne
  • 1-Methoxy-4-ethynylbenzene
  • 4-Ethynyl-1-methoxybenzene
  • NSC 71091
  • 4-Methoxy-1-ethynylbenzene
  • p-Methoxyethynylbenzene
  • p-Methoxylphenylacetylene
  • 2-(4-Methoxyphenyl)acetylene

Work with 1-Ethynyl-4-methoxybenzene

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

3-Methoxyphenylacetylene768-70-759 % similar 1,4-Dimethoxybenzene150-78-757 % similar 1,4-Diethynylbenzene935-14-857 % similar 4-Methoxybenzonitrile874-90-856 % similar 4-Methylphenylacetylene766-97-250 % similar 1-Ethynyl-2-methoxybenzene767-91-947 % similar 4-Methylanisole104-93-846 % similar 1-Ethynyl-4-(hexyloxy)benzene79887-17-546 % similar

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

Same formula

Cinnamaldehyde104-55-2 4-Carboxaldehydebenzocyclobutene112892-88-3 (2-Propyn-1-yloxy)benzene13610-02-1 Cinnamaldehyde14371-10-9 3-Phenyl-2-propyn-1-ol1504-58-1 3-Methylbenzofuran21535-97-7 α-Ethynylbenzenemethanol4187-87-5 2-Indanone615-13-4

Elsewhere

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