chempirical

4-Ethynylbenzoic acid

C9H6O2CAS 10602-00-3146.14 g/mol

Open in Covalent MOL file
OOH
AlkyneCarboxylic acid

Properties

Molecular formula
C9H6O2
Molar mass
146.14 g/mol
Exact mass
146.0368 Da
logP
1.37Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
10602-00-3
SMILES
C#CC1=CC=C(C=C1)C(=O)O
InChIKey
SJXHLZCPDZPBPW-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

Weigh it out

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

Names and synonyms

1 names
  • 4-Ethynyl-benzoic acid

Work with 4-Ethynylbenzoic acid

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

Terephthalic acid100-21-063 % similar 4-Cyanobenzoic acid619-65-860 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-256 % similar 3-Ethynyl-4-methyl-benzoic acid1001203-03-753 % similar 2,6-Naphthalenedicarboxylic acid1141-38-452 % similar 4,4′-Oxybis[benzoic acid]2215-89-652 % similar 4-Hydroxybenzoic acid99-96-752 % similar 4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-250 % similar

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

Same formula

1-Benzofuran-5-carbaldehyde10035-16-2 2-Benzofurancarboxaldehyde4265-16-1 Chromone491-38-3 1,3-Indandione606-23-5 Phenylpropiolic acid637-44-5 Coumarin91-64-5

Elsewhere

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