Diisopropylammonium dichloroacetate

C8H17Cl2NO2CAS 660-27-5230.13 g/mol

Open in Covalent MOL file
NHOHOClCl
Alkyl halideCarboxylic acidSecondary amine

Properties

Molecular formula
C8H17Cl2NO2
Molar mass
230.13 g/mol
Exact mass
229.0636 Da
Melting point
119–121 °C
logP
2.27Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
660-27-5
SMILES
CC(C)NC(C)C.O=C(O)C(Cl)Cl
InChIKey
ILKBHIBYKSHTKQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H15N.C2H2Cl2O2/c1-5(2)7-6(3)4;3-1(4)2(5)6/h5-7H,1-4H3;1H,(H,5,6)

Weigh it out

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

Names and synonyms

24 names · show all
  • Acetic acid, 2,2-dichloro-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
  • Acetic acid, dichloro-, compd. with diisopropylamine (1:1)
  • Acetic acid, dichloro-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
  • Acetic acid, dichloro-, compd. with diisopropylamine
  • Diisopropylamine, dichloroacetate
  • 2-Propanamine, N-(1-methylethyl)-, dichloroacetate
  • IS 401
  • Diisopropylammonium dichloroethanoate
  • DADA
  • Diisopropylamine dichloroethanoate
  • DIPA
  • DIEDI
  • Dapocel
  • Dedyl
  • Kalodil
  • Tensicor
  • Disotat
  • β-Anoxin
  • Krino B 15
  • Cubisol
  • Oxypangam
  • Vasculopatina
  • Dipromonium
  • DIPA-DCA

Work with Diisopropylammonium dichloroacetate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dichloroacetic acid79-43-6Free acid Diisopropylamine108-18-9Free base Lithium diisopropylamide4111-54-0Salt Diisopropylammonium chloride819-79-4Salt Sodium dichloroacetate2156-56-1Salt

Similar compounds

(S)-(-)-2-Chloropropionic acid29617-66-146 % similar 2-Chloropropionic acid598-78-746 % similar (R)-(+)-2-Chloropropionic acid7474-05-746 % similar (2S)-2-Chloro-3-methylbutanoic acid26782-74-143 % similar Methylmalonic acid516-05-241 % similar Isobutyric acid79-31-241 % similar (S)-2-Chloro-4-methyl-N-valeric acid28659-81-639 % similar (2R)-2-(Methylamino)propanoic acid29475-64-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook