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Neocuproine
CAS: 484-11-7 | C14H12N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
484-11-7
Molecular Formula:
C14H12N2
Molecular Mass:
208.26 g/mol
Names and Synonyms:
Neocuproine
1,10-Phenanthroline, 2,9-dimethyl-
2,9-Dimethyl-1,10-phenanthroline
Neocuproine
2,9-Dimethyl-o-phenanthroline
Neocuproin
DMPHEN
VUF 7738
2,9-Dimethylphenanthroline
2,9-Neocuproine
NSC 4280
2,9-Dimethyl-1,10-phenanthrolin
3,6-Dimethyl-4,5-diazaphenanthrene
Identifiers:
SMILES:
Cc1ccc2ccc3ccc(C)nc3c2n1
InChI:
InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3
Key Properties
Boiling Point
180-190 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
159.5 °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 | 208.26 g/mol | CAS Common Chemistry |
| 208.26399999999998 g/mol | RDKit | |
| 208.100048384 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neocuproine | CAS Common Chemistry |
| Boiling Point | 180-190 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CC=C2C=CC=3C=CC(=NC3C12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYRGXJIJGHOCFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159.5 °C | CAS Common Chemistry |
| Name | 2,9-Dimethyl-1,10-phenanthroline | CAS Common Chemistry |
| Neocuproine | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| LogP | 3.399840000000002 | RDKit |
| Molar Refractivity | 66.51800000000003 | RDKit |
