Methyl 3,5-difluorobenzoate

C8H6F2O2CAS 216393-55-4172.13 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

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

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 benzene-1,3,5-tricarboxylate2672-58-468 % 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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