2,4-Difluorophenylglyoxal hydrate

C8H6F2O3CAS 79784-36-4188.13 g/mol

Open in Covalent MOL file
FFOOH2O
AldehydeAryl halideKetone

Properties

Molecular formula
C8H6F2O3
Molar mass
188.13 g/mol
Exact mass
188.0285 Da
logP
0.52Crippen estimate
Polar surface area
65.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
79784-36-4
SMILES
C1=CC(=C(C=C1F)F)C(=O)C=O.O
InChIKey
BILNRTMGRXGXSV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F2O2.H2O/c9-5-1-2-6(7(10)3-5)8(12)4-11;/h1-4H;1H2

Weigh it out

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

Work with 2,4-Difluorophenylglyoxal hydrate

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

4-Fluorophenylglyoxal hydrate447-43-858 % similar 2,4-Difluorobenzoic acid1583-58-050 % similar 1-(2,4-Difluorophenyl)ethanone364-83-050 % similar 2,4-Difluorobenzoyl chloride72482-64-550 % similar (2,4-Difluorophenyl)phenylmethanone85068-35-548 % similar 2-Bromo-2',4'-difluoroacetophenone102429-07-246 % similar Methyl 2,4-difluorobenzoate106614-28-246 % similar 2,4-Difluorobenzoic acid hydrazide118737-62-546 % 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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