chempirical

Centrophenoxine

C12H17Cl2NO3CAS 3685-84-5294.17 g/mol

Open in Covalent MOL file
NOOOClHCl
Aryl halideEsterEtherTertiary amine

Properties

Molecular formula
C12H17Cl2NO3
Molar mass
294.17 g/mol
Exact mass
293.0585 Da
Melting point
135–139 °C
logP
2.25Crippen estimate
Polar surface area
38.8 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3685-84-5
SMILES
CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl
InChIKey
FIVHOHCAXWQPGC-UHFFFAOYSA-N
InChI
InChI=1S/C12H16ClNO3.ClH/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11;/h3-6H,7-9H2,1-2H3;1H

Weigh it out

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

Names and synonyms

22 names · show all
  • Acetic acid, 2-(4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)
  • (4-Chlorophenoxy)-2-acetoxyethyldimethylammonium hydrochloride
  • 2-(Dimethylamino)ethyl 2-(4-chlorophenoxy)acetate hydrochloride
  • Acetic acid, (p-chlorophenoxy)-, 2-(dimethylamino)ethyl ester hydrochloride
  • Acetic acid, (4-chlorophenoxy)-, 2-(dimethylamino)ethyl ester, hydrochloride
  • Dimethylaminoethyl 4-chlorophenoxyacetate hydrochloride
  • Acephen
  • Centrophenoxine hydrochloride
  • Lucidryl hydrochloride
  • Meclofenoxate hydrochloride
  • 2-(Dimethylamino)ethyl (p-chlorophenoxy)acetate hydrochloride
  • Meclophenoxate hydrochloride
  • Acefen
  • Lucidril
  • Cerutil
  • Dimethylaminoethyl p-chlorophenoxyacetate hydrochloride
  • Helfergin
  • Marucotol
  • Methocynal
  • Cellative
  • Proserout
  • Brenal

Work with Centrophenoxine

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-Chlorophenoxyacetic acid122-88-347 % similar 3-(4-Chlorophenoxy)propanoic acid3284-79-542 % similar 2,4-D n-Butyl ester94-80-441 % similar Sodium p-chlorophenoxyacetate13730-98-841 % similar Omnipol BP515136-48-840 % similar Ethyl 2-phenoxyacetate2555-49-940 % similar 1-Chloro-4-ethoxybenzene622-61-740 % similar Isrib548470-11-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook