Methyl 2,6-difluorobenzoate

C₈H₆F₂O₂CAS 13671-00-6172.13 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₈H₆F₂O₂
Molar mass: 172.13 g/mol
Exact mass: 172.0336 Da
logP: 1.75Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

13671-00-6

SMILES

COC(=O)C1=C(C=CC=C1F)F

InChIKey

QNPFLTKQLFSKBY-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3

Weigh it out

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

Work with Methyl 2,6-difluorobenzoate

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

Methyl 2-fluoro-6-hydroxybenzoate72373-81-075 % similar Methyl 2-fluorobenzoate394-35-465 % similar Methyl 4-bromo-2,6-difluorobenzoate773134-11-561 % similar Methyl 2,6-dichlorobenzoate14920-87-758 % similar Methyl 3-fluoropyridine-2-carboxylate869108-35-057 % similar Methyl 2,6-dimethoxybenzoate2065-27-256 % similar Methyl 2,6-dihydroxybenzoate2150-45-056 % similar 3-Fluorophthalic anhydride652-39-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,5-Difluoro-2-methylbenzoic acid1003710-06-2 2,5-Difluoro-4-methylbenzoic acid103877-80-1 3,5-Difluorophenylacetic acid105184-38-1 Methyl 2,4-difluorobenzoate106614-28-2 2,4-Difluoro-3-methylbenzoic acid112857-68-8 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one140675-42-9 2,3-Difluorobenzeneacetic acid145689-41-4 4,5-Difluoro-2-methoxybenzaldehyde145742-34-3

Elsewhere

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