1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione

C₁₀H₆ClF₃O₂CAS 18931-60-7250.60 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ketone

Properties

Molecular formula: C₁₀H₆ClF₃O₂
Molar mass: 250.60 g/mol
Exact mass: 250.0008 Da
logP: 3.04Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, 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

18931-60-7

SMILES

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

InChIKey

LJHFYVKVIIMXQM-UHFFFAOYSA-N

InChI

InChI=1S/C10H6ClF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2

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Names and synonyms

1 names

1-(4-Chlorophenyl)-4,4,4-trifluorobutane-1,3-dione

Work with 1-(4-Chlorophenyl)-4,4,4-trifluoro-1,3-butanedione

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

4,4,4-Trifluoro-1-phenyl-1,3-butanedione326-06-768 % similar 4,4,4-Trifluoro-1-(4-methylphenyl)butane-1,3-dione720-94-567 % similar 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione893-33-457 % similar 1-(4-Chlorophenyl)-2,2,2-trifluoroethanone321-37-954 % similar 2,4′-Dichloroacetophenone937-20-251 % similar 2′-Bromo-4-chloroacetophenone536-38-950 % similar 4′-Chloropropiophenone6285-05-850 % similar 2-Amino-4'-chloroacetophenone7644-03-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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