4-Ethynylbenzoic acid

C₉H₆O₂CAS 10602-00-3146.14 g/mol

Open in Covalent MOL file

Alkyne Carboxylic 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 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed93.2% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

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 4,4',4''-(Benzene-1,3,5-triyltri(ethyne-2,1-diyl))tribenzoic acid205383-17-160 % similar 4-Cyanobenzoic acid619-65-860 % similar Tetrakis(4-carboxyphenyl)ethylene1351279-73-656 % similar [P-Terphenyl]-4,4''-dicarboxylic acid13653-84-456 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-256 % similar 4'-Cyano[1,1'-biphenyl]-4-carboxylic acid5728-46-155 % similar 3-Ethynyl-4-methyl-benzoic acid1001203-03-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Benzofuran-5-carbaldehyde10035-16-2 1,2-Indandione16214-27-0 2-Benzofurancarboxaldehyde4265-16-1 Chromone491-38-3 1,3-Indandione606-23-5 Phenylpropiolic acid637-44-5 Coumarin91-64-5

Elsewhere

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