6,7,8-Trimethoxycoumarin

C12H12O5CAS 6035-49-0236.22 g/mol

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Ether

Properties

Molecular formula
C12H12O5
Molar mass
236.22 g/mol
Exact mass
236.0685 Da
Melting point
104–105 °C
logP
1.82Crippen estimate
Polar surface area
57.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
6035-49-0
SMILES
COc1cc2ccc(=O)oc2c(OC)c1OC
InChIKey
RAYQKHLZHPFYEJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3

Weigh it out

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Names and synonyms

5 names
  • 2H-1-Benzopyran-2-one, 6,7,8-trimethoxy-
  • Coumarin, 6,7,8-trimethoxy-
  • 6,7,8-Trimethoxy-2H-1-benzopyran-2-one
  • Fraxetin dimethyl ether
  • 7,8,9-Trimethoxycoumarin

Work with 6,7,8-Trimethoxycoumarin

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

Isofraxidin486-21-574 % similar 8-Methoxypsoralen298-81-764 % similar Fraxetin574-84-564 % similar Scoparone120-08-159 % similar Scopoletin92-61-552 % similar Pimpinellin131-12-449 % similar Isoscopoletin776-86-349 % similar Herniarin531-59-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pmk glycidate13605-48-6 3-[4-(Acetyloxy)-3-methoxyphenyl]-2-propenoic acid2596-47-6 5-Acetyl-1,3-phenylene diacetate35086-59-0 4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyric acid54557-81-2 (2E)-4-(3,4-Dimethoxyphenyl)-4-oxo-2-butenoic acid80937-23-1 Ethyl 3-(2H-1,3-benzodioxol-5-yl)-3-oxopropanoate81581-27-3

Elsewhere

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