1-(4-Chlorophenyl)-1-pentanone

C₁₁H₁₃ClOCAS 25017-08-7196.67 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₁₁H₁₃ClO
Molar mass: 196.67 g/mol
Exact mass: 196.0655 Da
Melting point: 166–167 °C
Boiling point: 140 °C (at 12 Torr)
logP: 3.71Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed90.7% of notifiers
H317 May cause an allergic skin reaction90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P501

Identifiers

CAS number

25017-08-7

SMILES

CCCCC(=O)c1ccc(Cl)cc1

InChIKey

XMUGWCSIQUJOFA-UHFFFAOYSA-N

InChI

InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3

Weigh it out

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

Names and synonyms

8 names

1-Pentanone, 1-(4-chlorophenyl)-
Valerophenone, 4′-chloro-
p-Chlorovalerophenone
4′-Chlorovalerophenone
4-Chlorophenyl butyl ketone
NSC 76591
1-(4-Chlorophenyl)pentan-1-one
4'-Chlorovalerophenone

Work with 1-(4-Chlorophenyl)-1-pentanone

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-Chlorophenyl)-1-butanone4981-63-980 % similar 1-(4-Methylphenyl)-1-pentanone1671-77-867 % similar 4-Chloro-1-(4-chlorophenyl)-1-butanone40877-09-667 % similar Valerophenone1009-14-966 % similar 1-(4-Hydroxyphenyl)-1-pentanone2589-71-165 % similar 4′-Bromovalerophenone7295-44-565 % similar 1-[1,1′-Biphenyl]-4-yl-1-pentanone42916-73-463 % similar 4′-Chloropropiophenone6285-05-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-tert-Butylbenzoyl chloride1710-98-1 4-Butylbenzoyl chloride28788-62-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook