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Acetic Acid, 2,2-Dichloro-, Compd. With N-(1-Methylethyl)-2-Propanamine (1:1)
CAS: 660-27-5 | C8H17Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
660-27-5
Molecular Formula:
C8H17Cl2NO2
Molecular Mass:
230.14 g/mol
Names and Synonyms:
Acetic Acid, 2,2-Dichloro-, Compd. With N-(1-Methylethyl)-2-Propanamine (1:1)
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 dichloroacetate
Diisopropylammonium dichloroethanoate
DADA
Diisopropylamine dichloroethanoate
DIPA
DIEDI
Dapocel
Dedyl
Kalodil
Tensicor
Disotat
β-Anoxin
Krino B 15
Cubisol
Oxypangam
Vasculopatina
Dipromonium
DIPA-DCA
Identifiers:
SMILES:
CC(C)NC(C)C.O=C(O)C(Cl)Cl
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)
Key Properties
Melting Point
119-121 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.14 g/mol | CAS Common Chemistry |
| 230.135 g/mol | RDKit | |
| 229.063634144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Cl)Cl.N(C(C)C)C(C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=ILKBHIBYKSHTKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C | CAS Common Chemistry |
| Name | Acetic acid, 2,2-dichloro-, compd. with N-(1-methylethyl)-2-propanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.267499999999999 | RDKit |
| Molar Refractivity | 56.53750000000003 | RDKit |
