6-Chloro-7-hydroxy-4-(trifluoromethyl)coumarin

C₁₀H₄ClF₃O₃CAS 119179-66-7264.58 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Phenol

Properties

Molecular formula: C₁₀H₄ClF₃O₃
Molar mass: 264.58 g/mol
Exact mass: 263.9801 Da
logP: 3.17Crippen estimate
Polar surface area: 50.4 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

119179-66-7

SMILES

C1=C2C(=CC(=O)OC2=CC(=C1Cl)O)C(F)(F)F

InChIKey

AJOANILONFCHFL-UHFFFAOYSA-N

InChI

InChI=1S/C10H4ClF3O3/c11-6-1-4-5(10(12,13)14)2-9(16)17-8(4)3-7(6)15/h1-3,15H

Weigh it out

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Names and synonyms

1 names

6-Chloro-7-hydroxy-4-(trifluoromethyl)-2H-1-benzopyran-2-one

Work with 6-Chloro-7-hydroxy-4-(trifluoromethyl)coumarin

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-Hydroxy-4-(trifluoromethyl)coumarin575-03-157 % similar 7-Amino-4-(trifluoromethyl)coumarin53518-15-350 % similar 4-Methylesculetin529-84-042 % similar 3-Chloro-4-hydroxybenzotrifluoride35852-58-542 % similar 6-Chloro-4-hydroxycoumarin19484-57-240 % similar Coumarin 15353518-18-639 % similar 2-Chloro-5-(trifluoromethyl)phenol40889-91-639 % similar 4-Hydroxycoumarin1076-38-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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