chempirical

4-Methylesculetin

C10H8O4CAS 529-84-0192.17 g/mol

Open in Covalent MOL file
OOHOHO
Phenol

Properties

Molecular formula
C10H8O4
Molar mass
192.17 g/mol
Exact mass
192.0423 Da
Melting point
199 °C
logP
1.51Crippen estimate
Polar surface area
70.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 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
529-84-0
SMILES
Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3

Weigh it out

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

Names and synonyms

11 names
  • 4-Methylesculetol
  • NSC 11828
  • NSC 688807
  • 2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl-
  • Coumarin, 6,7-dihydroxy-4-methyl-
  • Esculetin, 4-methyl-
  • 6,7-Dihydroxy-4-methyl-2H-1-benzopyran-2-one
  • 4-Methyl-6,7-dihydroxycoumarin
  • 4-Methylaesculetin
  • 6,7-Dihydroxy-4-methylcoumarin
  • Methylesculetin

Reactions

Work with 4-Methylesculetin

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

6-Hydroxy-4-methylcoumarin2373-31-161 % similar 4-Methylumbelliferone90-33-561 % similar 6,7-Dimethoxy-4-methyl-2H-1-benzopyran-2-one4281-40-757 % similar 7-Amino-4-methylcoumarin26093-31-253 % similar 7-Ethylamino-4,6-dimethylcoumarin26078-25-151 % similar 7-Methoxy-4-methylcoumarin2555-28-450 % similar 8-Acetyl-7-hydroxy-4-methylcoumarin2555-29-550 % similar Damc87-01-450 % similar

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

Same formula

Noreugenin1013-69-0 5-Methoxybenzofuran-2-carboxylic acid10242-08-7 4-(2-Carboxyethenyl)benzoic acid19675-63-9 5,7-Dihydroxy-4-methylcoumarin2107-76-8 7,8-Dihydroxy-4-methylcoumarin2107-77-9 3′,4′-Methylenedioxycinnamic acid2373-80-0 1,3-Dihydro-3-oxo-1-isobenzofuranacetic acid4743-58-2 Furoin552-86-3

Elsewhere

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