2-(Difluoromethoxy)benzoic acid

C₈H₆F₂O₃CAS 97914-59-5188.13 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

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

97914-59-5

SMILES

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

InChIKey

AGDOJFCUKQMLHD-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O3/c9-8(10)13-6-4-2-1-3-5(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 2-(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

2-Methoxybenzoic acid529-75-957 % similar o-Anisic acid579-75-957 % similar 2-(Trifluoromethoxy)benzoic acid150436-84-357 % similar 2-(Trifluoromethoxy)benzoic acid1979-29-957 % similar 2-Phenoxybenzoic acid2243-42-756 % similar Phthalic acid88-99-353 % similar 2-Fluorobenzoic acid445-29-453 % similar 2-Ethoxybenzoic acid134-11-253 % 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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