4-Bromomethyl-6,7-dimethoxycoumarin

C₁₂H₁₁BrO₄CAS 88404-25-5299.12 g/mol

Open in Covalent MOL file

Alkyl halide Ether

Properties

Molecular formula: C₁₂H₁₁BrO₄
Molar mass: 299.12 g/mol
Exact mass: 297.9841 Da
logP: 2.71Crippen estimate
Polar surface area: 48.7 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed88.6% of notifiers
H314 Causes severe skin burns and eye damage11.4% of notifiers
H315 Causes skin irritation88.6% of notifiers
H319 Causes serious eye irritation88.6% of notifiers
H335 May cause respiratory irritation88.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

88404-25-5

SMILES

COC1=C(C=C2C(=C1)C(=CC(=O)O2)CBr)OC

InChIKey

JGODLBJJCNQFII-UHFFFAOYSA-N

InChI

InChI=1S/C12H11BrO4/c1-15-10-4-8-7(6-13)3-12(14)17-9(8)5-11(10)16-2/h3-5H,6H2,1-2H3

Weigh it out

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

Work with 4-Bromomethyl-6,7-dimethoxycoumarin

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

4-Bromomethyl-7-methoxycoumarin35231-44-867 % similar 6,7-Dimethoxy-4-methyl-2H-1-benzopyran-2-one4281-40-760 % similar 7-Acetoxy-4-bromomethylcoumarin2747-04-850 % similar Scoparone120-08-148 % similar 4-Methoxycourmarin20280-81-347 % similar Citropten487-06-944 % similar 2-Bromo-4,5-dimethoxybenzyl bromide53207-00-444 % similar Fraxinol486-28-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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