4-Bromomethyl-7-methoxycoumarin

C₁₁H₉BrO₃CAS 35231-44-8269.09 g/mol

Open in Covalent MOL file

Alkyl halide Ether

Properties

Molecular formula: C₁₁H₉BrO₃
Molar mass: 269.09 g/mol
Exact mass: 267.9735 Da
Melting point: 204 °C
logP: 2.70Crippen estimate
Polar surface area: 39.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.5% of notifiers
H315 Causes skin irritation97.5% of notifiers
H319 Causes serious eye irritation97.5% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

35231-44-8

SMILES

COc1ccc2c(CBr)cc(=O)oc2c1

InChIKey

CTENSLORRMFPDH-UHFFFAOYSA-N

InChI

InChI=1S/C11H9BrO3/c1-14-8-2-3-9-7(6-12)4-11(13)15-10(9)5-8/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

7 names

2H-1-Benzopyran-2-one, 4-(bromomethyl)-7-methoxy-
4-(Bromomethyl)-7-methoxy-2H-1-benzopyran-2-one
4-Bromomethyl-7-methoxy-2-oxo-2H-benzopyran
7-Methoxy-4-(bromomethyl)coumarin
4-(Bromomethyl)-7-methoxy-2H-chromen-2-one
4-(Bromomethyl)-7-methoxy-2H-chromene-2-one
4-(Bromomethyl)-7-methoxychromen-2-one

Work with 4-Bromomethyl-7-methoxycoumarin

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

7-Acetoxy-4-bromomethylcoumarin2747-04-867 % similar 4-Bromomethyl-6,7-dimethoxycoumarin88404-25-567 % similar 7-Methoxycoumarin-4-acetic acid62935-72-264 % similar 7-Methoxy-4-methylcoumarin2555-28-462 % similar 7-Methoxycoumarin-4-acetic acid N-succinimidyl ester359436-89-857 % similar Herniarin531-59-952 % similar Citropten487-06-952 % similar 6-Methoxy-4-methylcoumarin6295-35-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl(5-bromobenzofuran)-2-carboxylate84102-69-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook