4-Fluorophenylglyoxal hydrate

C₈H₇FO₃CAS 447-43-8170.14 g/mol

Open in Covalent MOL file

Aldehyde Aryl halide Ketone

Properties

Molecular formula: C₈H₇FO₃
Molar mass: 170.14 g/mol
Exact mass: 170.0379 Da
logP: 0.38Crippen estimate
Polar surface area: 65.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

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

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

447-43-8

SMILES

C1=CC(=CC=C1C(=O)C=O)F.O

InChIKey

JZJXSEZCPBRRLU-UHFFFAOYSA-N

InChI

InChI=1S/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2

Weigh it out

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

Work with 4-Fluorophenylglyoxal 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

2,4-Difluorophenylglyoxal hydrate79784-36-458 % similar Phenylglyoxal1074-12-053 % similar 4'-Fluorochalcone399-10-050 % similar 4,4′-Difluorobenzophenone345-92-647 % similar 1,2-Bis(4-fluorophenyl)-1,2-ethanedione579-39-547 % similar 4-Fluorochalcone1608-51-146 % similar 4-Fluorobenzamide824-75-944 % similar 2-Bromo-1-(4-fluorophenyl)ethan-1-one403-29-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-2-methoxybenzoic acid106428-05-1 2-Fluoro-3-methoxybenzoic acid137654-20-7 2-Fluoro-6-methoxybenzoic acid137654-21-8 Methyl 2-fluoro-4-hydroxybenzoate197507-22-5 2-Fluoro-5-methoxybenzoic acid367-83-9 Methyl 5-fluoro-2-hydroxybenzoate391-92-4 Methyl 4-fluorosalicylate392-04-1 5-Fluoro-2-methoxybenzoic acid394-04-7

Elsewhere

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