chempirical

Methyl 3,4-difluorobenzoate

C8H6F2O2CAS 369-25-5172.13 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
369-25-5
SMILES
COC(=O)c1ccc(F)c(F)c1
InChIKey
DWRVHDWKWKFSAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3

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

Names and synonyms

2 names
  • Benzoic acid, 3,4-difluoro-, methyl ester
  • 3,4-Difluorobenzoic acid methyl ester

Work with Methyl 3,4-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

Dimethyl 2-fluoroterephthalate5292-47-775 % similar 3-Amino-4-fluorobenzoic acid methyl ester369-26-671 % similar Methyl 3-bromo-4-fluorobenzoate82702-31-671 % similar Ethyl 3,4-difluorobenzoate144267-96-963 % similar Methyl 3-fluoro-4-nitrobenzoate185629-31-662 % similar Methyl 4-fluoro-3-nitrobenzoate329-59-962 % similar 2,6-Dimethyl 2,6-naphthalenedicarboxylate840-65-361 % similar Dimethyl terephthalate120-61-661 % 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 2,3-Difluorobenzeneacetic acid145689-41-4 4,5-Difluoro-2-methylbenzoic acid183237-86-7 (3,4-Difluorophenyl)acetic acid658-93-5

Elsewhere

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