3,4-Difluoro-2-methoxybenzoic acid

C₈H₆F₂O₃CAS 875664-52-1188.13 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₆F₂O₃
Molar mass: 188.13 g/mol
Exact mass: 188.0285 Da
logP: 1.67Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed12.5% of notifiers
H302 Harmful if swallowed12.5% of notifiers
H312 Harmful in contact with skin12.5% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H332 Harmful if inhaled12.5% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

875664-52-1

SMILES

COc1c(C(=O)O)ccc(F)c1F

InChIKey

BGBIVLWLYHILBQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Benzoic acid, 3,4-difluoro-2-methoxy-

Work with 3,4-Difluoro-2-methoxybenzoic 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-Methoxy-2,4,5-trifluorobenzoic acid11281-65-568 % similar 2,4,5-Trifluoro-3-methoxybenzoic acid112811-65-168 % similar 3-Fluoro-2-methoxybenzoic acid106428-05-166 % similar 2,3,4-Trifluorobenzoic acid61079-72-963 % similar 3,4-Difluoro-2-methylbenzoic acid157652-31-861 % similar 2,3-Difluoro-4-methoxybenzoic acid329014-60-059 % similar 3,4-Difluoro-2-hydroxybenzoic acid189283-51-058 % similar 2,3,4-Trimethoxybenzoic acid573-11-558 % 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

PubChem CAS Common Chemistry NIST WebBook