2'-Chloro-4',5'-difluoroacetophenone

C₈H₅ClF₂OCAS 121872-94-4190.57 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₈H₅ClF₂O
Molar mass: 190.57 g/mol
Exact mass: 189.9997 Da
logP: 2.82Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage86.4% of notifiers
H315 Causes skin irritation13.6% of notifiers
H318 Causes serious eye damage86.4% of notifiers
H319 Causes serious eye irritation13.6% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

121872-94-4

SMILES

CC(=O)C1=CC(=C(C=C1Cl)F)F

InChIKey

BNODNMUCMFITCS-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClF2O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-3H,1H3

Weigh it out

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

Work with 2'-Chloro-4',5'-difluoroacetophenone

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′-Dichloro-5′-fluoroacetophenone704-10-983 % similar 2′,4′,5′-Trifluoroacetophenone129322-83-466 % similar 4'-Chloro-3'-fluoroacetophenone151945-84-559 % similar 3'-Chloro-4'-fluoroacetophenone2923-66-259 % similar 2'-Chloro-5'-fluoroacetophenone2965-16-459 % similar 1-(2-Chloro-4-fluorophenyl)ethanone700-35-659 % similar 2-Chloro-4,5-difluorobenzoic acid110877-64-058 % similar 1-(3-Chloro-2-fluorophenyl)ethan-1-one161957-59-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3'-Chloro-2',6'-difluoroacetophenone177942-50-6 2,3-Difluoro-4-methylbenzoyl chloride261763-38-6 2,6-Difluoro-3-methylbenzoyl chloride261763-39-7 2-Chloro-2,2-difluoroacetophenone384-67-8 2-Chloro-1-(2,4-difluorophenyl)ethanone51336-94-8 2-Chloro-1-(3,4-difluorophenyl)ethanone51336-95-9 2-Chloro-2',5'-difluoroacetophenone60468-36-2 4'-Chloro-2',5'-difluoroacetophenone655-12-9

Elsewhere

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