chempirical

Methyl 4-ethynylbenzoate

C10H8O2CAS 3034-86-4160.17 g/mol

Open in Covalent MOL file
OO
AlkyneEster

Properties

Molecular formula
C10H8O2
Molar mass
160.17 g/mol
Exact mass
160.0524 Da
logP
1.45Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
3034-86-4
SMILES
COC(=O)C1=CC=C(C=C1)C#C
InChIKey
JPGRSTBIEYGVNO-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3

Weigh it out

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Names and synonyms

1 names
  • 4-Ethynyl-benzoic acid methyl ester

Work with Methyl 4-ethynylbenzoate

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

Dimethyl terephthalate120-61-667 % similar Methyl 4-cyanobenzoate1129-35-764 % similar 4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-356 % similar Methyl p-toluate99-75-256 % similar Methyl benzoate93-58-355 % similar Methyl 4-chlorobenzoate1126-46-155 % similar Methyl anisate121-98-255 % similar

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

Same formula

3-Ethynyl-4-methyl-benzoic acid1001203-03-7 1,3-Dihydroxynaphthalene132-86-5 2-Acetylbenzofuran1646-26-0 7-Methylcoumarin2445-83-2 Phenylpropynoic acid methyl ester4891-38-7 2H-1-Benzopyran-3-carboxaldehyde51593-69-2 1,8-Dihydroxynaphthalene569-42-6 1,4-Naphthalenediol571-60-8

Elsewhere

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