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Molecule
Acetic Acid, 2,2-Dichloro-, Compd. With N-(1-Methylethyl)-2-Propanamine (1:1)
CAS: 660-27-5 · C8H17Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 660-27-5
- Molecular Formula
- C8H17Cl2NO2
- Molecular Mass
- 230.14 g/mol
Identifiers
CAS Registry Number
660-27-5
SMILES
CC(C)NC(C)C.O=C(O)C(Cl)Cl
InChI Key
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)
Names and Synonyms
- Acetic Acid, 2,2-Dichloro-, Compd. With N-(1-Methylethyl)-2-Propanamine (1:1) Synonym
- Acetic acid, 2,2-dichloro-, compd. with N-(1-methylethyl)-2-propanamine (1:1) Synonym
- Acetic acid, dichloro-, compd. with diisopropylamine (1:1) Synonym
- Acetic acid, dichloro-, compd. with N-(1-methylethyl)-2-propanamine (1:1) Synonym
- Acetic acid, dichloro-, compd. with diisopropylamine Synonym
- Diisopropylamine, dichloroacetate Synonym
- 2-Propanamine, N-(1-methylethyl)-, dichloroacetate Synonym
- IS 401 Synonym
- Diisopropylammonium dichloroacetate Synonym
- Diisopropylammonium dichloroethanoate Synonym
- DADA Synonym
- Diisopropylamine dichloroethanoate Synonym
- DIPA Synonym
- DIEDI Synonym
- Dapocel Synonym
- Dedyl Synonym
- Kalodil Synonym
- Tensicor Synonym
- Disotat Synonym
- β-Anoxin Synonym
- Krino B 15 Synonym
- Cubisol Synonym
- Oxypangam Synonym
- Vasculopatina Synonym
- Dipromonium Synonym
- DIPA-DCA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.14 g/mol | CAS Common Chemistry |
| 230.135 g/mol | RDKit | |
| 230.129 g/mol | chempirical lib | |
| 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 |
| 2.2675 | RDKit | |
| Molar Refractivity | 56.53750000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 229.063634144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 230.14 g/mol. Edit any field — others recompute live.
