chempirical

Methyl 2,6-difluorobenzoate

C8H6F2O2CAS 13671-00-6172.13 g/mol

Open in Covalent MOL file
OOFF
Aryl halideEster

Properties

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

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-fluorobenzoate394-35-465 % similar Methyl 4-bromo-2,6-difluorobenzoate773134-11-561 % similar Methyl 2,6-dimethoxybenzoate2065-27-256 % similar Methyl 2,6-dihydroxybenzoate2150-45-056 % similar 3-Fluorophthalic anhydride652-39-155 % similar Methyl 3,4-difluorobenzoate369-25-553 % similar Methyl m-fluorobenzoate455-68-553 % similar 1-(2,6-Difluorophenyl)ethanone13670-99-052 % 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-methylbenzoic acid183237-86-7

Elsewhere

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