Methyl 3,4-difluorobenzoate

C₈H₆F₂O₂CAS 369-25-5172.13 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

Danger

H302 Harmful if swallowed88.6% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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 Methyl-4-amino-3-fluorobenzoate185629-32-771 % similar 3-Amino-4-fluorobenzoic acid methyl ester369-26-671 % similar Methyl 3-fluoro-4-hydroxybenzoate403-01-071 % similar Methyl 3-bromo-4-fluorobenzoate82702-31-671 % similar Methyl 4-cyano-3-fluorobenzoate268734-34-565 % similar 2-Fluoro-4-(methoxycarbonyl)benzeneboronic acid603122-84-565 % similar 2-Fluoro-5-(methoxycarbonyl)phenylboronic acid850568-04-665 % 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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