7-Acetoxy-4-bromomethylcoumarin

C₁₂H₉BrO₄CAS 2747-04-8297.10 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₂H₉BrO₄
Molar mass: 297.10 g/mol
Exact mass: 295.9684 Da
logP: 2.61Crippen estimate
Polar surface area: 56.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers

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

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

2747-04-8

SMILES

CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CBr

InChIKey

YDJFMNSSDOXBSR-UHFFFAOYSA-N

InChI

InChI=1S/C12H9BrO4/c1-7(14)16-9-2-3-10-8(6-13)4-12(15)17-11(10)5-9/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

1 names

4-Bromomethyl-7-acetoxycoumarin

Work with 7-Acetoxy-4-bromomethylcoumarin

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 4-Methylumbelliferyl acetate2747-05-966 % similar 4-Bromomethyl-6,7-dimethoxycoumarin88404-25-550 % similar 7-Methoxycoumarin-4-acetic acid62935-72-249 % similar 7-Methoxycoumarin-4-acetic acid N-succinimidyl ester359436-89-844 % similar 4-Methylumbelliferyl heptanoate18319-92-143 % similar 2,6-Naphthalenediol diacetate22426-47-742 % similar 7-(Carboxymethoxy)-4-methylcoumarin64700-15-841 % similar

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

Elsewhere

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