6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

C₁₀H₉FO₃CAS 99199-60-7196.18 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₁₀H₉FO₃
Molar mass: 196.18 g/mol
Exact mass: 196.0536 Da
Melting point: 129.2–130.3 °C
logP: 1.60Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation12.5% of notifiers

Aggregated from 8 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

99199-60-7

SMILES

O=C(O)C1CCc2cc(F)ccc2O1

InChIKey

ZNJANLXCXMVFFI-UHFFFAOYSA-N

InChI

InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)

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

Names and synonyms

2 names

2H-1-Benzopyran-2-carboxylic acid, 6-fluoro-3,4-dihydro-
6-Fluorochroman-2-carboxylic acid

Work with 6-Fluoro-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid

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

Chromane-2-carboxylic acid51939-71-063 % similar 6-Fluoro-2-(oxiran-2-yl)chroman99199-90-351 % similar Nebivolol118457-14-049 % similar α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol]99200-09-649 % similar 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-948 % similar Nebilet152520-56-446 % similar 2,5-Difluoro-dl-phenylalanine32133-38-345 % similar 5-Fluoro-2,3-dihydrobenzofuran245762-35-043 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Fluorobenzoyl)propionic acid366-77-8 Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-3

Elsewhere

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