3-(Difluoromethoxy)benzoic acid

C₈H₆F₂O₃CAS 4837-19-8188.13 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₆F₂O₃
Molar mass: 188.13 g/mol
Exact mass: 188.0285 Da
logP: 1.99Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4837-19-8

SMILES

C1=CC(=CC(=C1)OC(F)F)C(=O)O

InChIKey

OKKDGIXOKWOMRD-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)

Weigh it out

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

Work with 3-(Difluoromethoxy)benzoic acid

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-Isopropoxybenzoic acid60772-67-068 % similar 4-(Difluoromethoxy)benzoic acid4837-20-166 % similar 3-Methoxybenzoic acid586-38-964 % similar 3-Phenoxybenzoic acid3739-38-661 % similar 3-(1,1,2,2-Tetrafluoroethoxy)benzoic acid70126-48-661 % similar 3-(Trifluoromethoxy)benzoic acid1014-81-959 % similar 3-Fluorobenzoic acid455-38-957 % similar Isophthalic acid121-91-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Difluoro-4-methoxybenzoic acid123843-65-2 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-8 2,4-Difluoromandelic acid132741-30-1 3,5-Difluoromandelic acid132741-31-2 4-Difluoromethoxy-3-hydroxybenzaldehyde151103-08-1 2,4-Difluoro-3-methoxybenzoic acid178974-97-5 2,5-Difluoro-α-hydroxybenzeneacetic acid207853-61-0 2,3-Difluoromandelic acid207974-19-4

Elsewhere

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