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4,4'-Azobis(4-Cyanopentanoic Acid)
CAS: 2638-94-0 | C12H16N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2638-94-0
Molecular Formula:
C12H16N4O4
Molecular Mass:
280.28 g/mol
Names and Synonyms:
4,4'-Azobis(4-Cyanopentanoic Acid)
Pentanoic acid, 4,4′-(1,2-diazenediyl)bis[4-cyano-
Valeric acid, 4,4′-azobis[4-cyano-
Pentanoic acid, 4,4′-azobis[4-cyano-
4,4′-(1,2-Diazenediyl)bis[4-cyanopentanoic acid]
4,4′-Azobis[4-cyanopentanoic acid]
Azobis(cyanovaleric acid)
4,4′-Azobis[4-cyanovaleric acid]
V 501
4,4′-Azobis(cyanovaleric acid)
4,4′-Azobis(4-cyanopentanecarboxylic acid)
ACV-A
NSC 114466
ABCVA
VA 501
Vazo 68WSP
Vazo 68
NC 25
NC 25 (catalyst)
ABCPA
Vazo V 501
4,4-Azobis(4-cyanovaleric acid)
4,4′-Azobiscyanopentanoic acid
ACA
Identifiers:
SMILES:
CC(C#N)(CCC(=O)O)N=NC(C)(C#N)CCC(=O)O
InChI:
InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)
Key Properties
Melting Point
120-123 °C (decomp)
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 | 280.28 g/mol | CAS Common Chemistry |
| 280.284 g/mol | RDKit | |
| 280.117154992 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Azobis(4-cyanopentanoic_acid) | CAS Common Chemistry |
| Canonical SMILES | N#CC(N=NC(C#N)(C)CCC(=O)O)(C)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VFXXTYGQYWRHJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-123 °C (decomp) | CAS Common Chemistry |
| Name | 4,4-Azobis(4-cyanovaleric acid) | CAS Common Chemistry |
| 4,4'-Azobis(4-cyanopentanoic acid) | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 146.89999999999998 Ų | RDKit |
| LogP | 1.73276 | RDKit |
| Molar Refractivity | 66.63160000000003 | RDKit |
