1-Ethynyl-3 5-dimethoxybenzene 98

C₁₀H₁₀O₂CAS 171290-52-1162.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₀O₂
Molar mass: 162.19 g/mol
Exact mass: 162.0681 Da
logP: 1.69Crippen estimate
Polar surface area: 18.5 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H317 May cause an allergic skin reaction95.3% of notifiers
H319 Causes serious eye irritation100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

171290-52-1

SMILES

COC1=CC(=CC(=C1)C#C)OC

InChIKey

HUSBBWQIJMRKLI-UHFFFAOYSA-N

InChI

InChI=1S/C10H10O2/c1-4-8-5-9(11-2)7-10(6-8)12-3/h1,5-7H,2-3H3

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Names and synonyms

1 names

1-Ethynyl-3,5-dimethoxybenzene

Work with 1-Ethynyl-3 5-dimethoxybenzene 98

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-Methoxyphenylacetylene768-70-764 % similar 1-Ethynyl-4-methoxybenzene768-60-562 % similar 1,3,5-Trimethoxybenzene621-23-857 % similar 3,5-Dimethoxybenzonitrile19179-31-856 % similar 4-Ethynyl-1,2-dimethoxybenzene4302-52-752 % similar 1,3,5-Triethynylbenzene7567-63-750 % similar 3,5-Dimethoxytoluene4179-19-546 % similar 3,5-Dimethoxyaniline10272-07-844 % similar

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

Same formula

Gamma-Phenyl-gamma-butyrolactone1008-76-0 1,4-Diacetylbenzene1009-61-6 Methyl cinnamate103-26-4 Cinnamyl formate104-65-4 α-Methylcinnamic acid1199-77-5 Isosafrole120-58-1 4-Methoxy-2,3-dihydro-1H-inden-1-one13336-31-7 6-Methoxy-1-indanone13623-25-1

Elsewhere

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