4,4'-Diacetylbiphenyl

C₁₆H₁₄O₂CAS 787-69-9238.29 g/mol

Open in Covalent MOL file

Ketone

Properties

Molecular formula: C₁₆H₁₄O₂
Molar mass: 238.29 g/mol
Exact mass: 238.0994 Da
logP: 3.76Crippen estimate
Polar surface area: 34.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation11.5% of notifiers
H319 Causes serious eye irritation11.5% of notifiers
H335 May cause respiratory irritation11.5% of notifiers
H400 Very toxic to aquatic life88.5% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

787-69-9

SMILES

CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C

InChIKey

YSTSBXDVNKYPTR-UHFFFAOYSA-N

InChI

InChI=1S/C16H14O2/c1-11(17)13-3-7-15(8-4-13)16-9-5-14(6-10-16)12(2)18/h3-10H,1-2H3

Weigh it out

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

Work with 4,4'-Diacetylbiphenyl

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

1,4-Diacetylbenzene1009-61-683 % similar 4-Acetylbiphenyl92-91-182 % similar 4-Acetyl-4'-methylbiphenyl5748-38-978 % similar 1-(4′-Bromo[1,1′-biphenyl]-4-yl)ethanone5731-01-175 % similar P-Methylacetophenone122-00-965 % similar Acetophenone98-86-264 % similar 1-(4-Iodophenyl)ethan-1-one13329-40-363 % similar 4-Acetylphenyl ether2615-11-463 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl cinnamate103-41-3 1,2-Bis(4-methylphenyl)-1,2-ethanedione3457-48-5 3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-one40546-94-9 1,4-Diphenyl-1,4-butanedione495-71-6 Dihydro-3,3-diphenyl-2(3H)-furanone956-89-8 4′-Methoxychalcone959-23-9 4-Methoxychalcone959-33-1 (1R,4S,4Ar,9as)-rel-1,4,4A,9A-tetrahydro-4A-methyl-1,4-methanoanthracene-9,10-dione97804-50-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook