Methyl 3,5-difluorobenzoate

C₈H₆F₂O₂CAS 216393-55-4172.13 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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

216393-55-4

SMILES

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

InChIKey

JBEJPGWPXIIQBB-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with Methyl 3,5-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

3-Amino-5-fluorobenzoic acid methyl ester884497-46-574 % similar Methyl m-fluorobenzoate455-68-570 % similar Trimethyl 1,3,5-benzenetricarboxylate2672-58-468 % similar Methyl 4-fluorobenzoate403-33-866 % similar Methyl 3,5-dibromobenzoate51329-15-857 % similar Dimethyl 5-bromoisophthalate51760-21-557 % similar Dimethyl terephthalate120-61-656 % similar Dimethyl 5-hydroxyisophthalate13036-02-755 % 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 Methyl 2,6-difluorobenzoate13671-00-6 1-(3,5-Difluoro-2-hydroxyphenyl)ethan-1-one140675-42-9 2,3-Difluorobenzeneacetic acid145689-41-4

Elsewhere

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