Phenylpropynoic acid methyl ester

C10H8O2CAS 4891-38-7160.17 g/mol

Open in Covalent MOL file
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AlkyneEster

Properties

Molecular formula
C10H8O2
Molar mass
160.17 g/mol
Exact mass
160.0524 Da
logP
1.21Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

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

Identifiers

CAS number
4891-38-7
SMILES
COC(=O)C#CC1=CC=CC=C1
InChIKey
JFGWPXKGINUNDH-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3

Weigh it out

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Names and synonyms

1 names
  • Methyl phenylpropiolate

Work with Phenylpropynoic acid methyl ester

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

Ethyl phenylpropiolate2216-94-662 % similar 4-Phenyl-3-butyn-2-one1817-57-853 % similar Dimethyl acetylenedicarboxylate762-42-552 % similar Phenylpropiolic acid637-44-548 % similar Methyl 2-butynoate23326-27-445 % similar Methyl benzoate93-58-342 % similar Methyl cyanoformate17640-15-242 % similar 1-[4-(2-Phenylethynyl)phenyl]ethanone1942-31-042 % 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 Methyl 4-ethynylbenzoate3034-86-4 2H-1-Benzopyran-3-carboxaldehyde51593-69-2 1,8-Dihydroxynaphthalene569-42-6 1,4-Naphthalenediol571-60-8

Elsewhere

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