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N,N'-Diisopropylcarbodiimide
CAS: 693-13-0 | C7H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-13-0
Molecular Formula:
C7H14N2
Molecular Weight:
126.20299999999999 g/mol
Names and Synonyms:
N,N'-Diisopropylcarbodiimide
(Propan-2-yl)([[(propan-2-yl)imino]methylidene])amine
N,N′-Diisopropylmethanediimine
DIPCI
DIPCDI
NSC 42080
DIPC
DIC
1,3-Diisopropylcarbodiimide
Diisopropylcarbodiimide
N,N′-Diisopropylcarbodiimide
N,N′-Methanetetraylbis[2-propanamine]
Carbodiimide, diisopropyl-
2-Propanamine, N,N′-methanetetraylbis-
Identifiers:
SMILES:
CC(C)N=C=NC(C)C
InChI:
InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.20299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.72 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9771 | RDKit |
| molecular_mass | 126.20 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N,N%27-Diisopropylcarbodiimide None | Legacy Database |
| cas-boiling-point | 147 °C None | Legacy Database |
| cas-canonical-smile | C(=NC(C)C)=NC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDNKZNFMNDZQMI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 147 °C None | Legacy Database |
| cas-name | Diisopropylcarbodiimide None | Legacy Database |
| wikipedia-name | N,N'-Diisopropylcarbodiimide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.135000000000005 | RDKit |
