Methyl 2,5-dihydroxycinnamate

C₁₀H₁₀O₄CAS 63177-57-1194.19 g/mol

Open in Covalent MOL file

Alkene Ester Phenol

Properties

Molecular formula: C₁₀H₁₀O₄
Molar mass: 194.19 g/mol
Exact mass: 194.0579 Da
logP: 1.28Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H301 Toxic if swallowed97.4% of notifiers
H311 Toxic in contact with skin97.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled97.4% of notifiers
H335 May cause respiratory irritation97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

63177-57-1

SMILES

COC(=O)/C=C/C1=C(C=CC(=C1)O)O

InChIKey

BQCNSTFWSKOWMA-GORDUTHDSA-N

InChI

InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+

Weigh it out

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

Work with Methyl 2,5-dihydroxycinnamate

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

Methyl 4-hydroxycinnamate19367-38-562 % similar Methyl p-coumarate3943-97-362 % similar Methyl caffeate3843-74-161 % similar 3-(2,5-Dihydroxyphenyl)-2-propenoic acid636-01-160 % similar Methyl ferulate2309-07-156 % similar Methyl 2,5-dihydroxybenzoate2150-46-150 % similar Methyl 2,4-dihydroxybenzoate2150-47-247 % similar 4-Methoxycinnamate methyl ester832-01-947 % similar

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 Hydroquinone diacetate1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Methyl 5-acetylsalicylate16475-90-4 3-Acetoxy-O-toluic acid168899-58-9

Elsewhere

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