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O-Tolylbiguanide
CAS: 93-69-6 | C9H13N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-69-6
Molecular Formula:
C9H13N5
Molecular Mass:
191.24 g/mol
Names and Synonyms:
O-Tolylbiguanide
Imidodicarbonimidic diamide, N-(2-methylphenyl)-
Biguanide, 1-o-tolyl-
N-(2-Methylphenyl)imidodicarbonimidic diamide
Sopanox
o-Tolyldiguanide
o-Tolylbiguanide
Aliant
1-o-Tolylbiguanide
Vulkacit 1000
Eponoc B
Nocceler BG
Accelerator 1000
Proventine 17
1-o-Tolyldiguanide
NSC 164906
NSC 51980
Dimotol
Aradur 2844
Casamine OTB
Accelerator BG
1-(Diaminomethylidene)-2-(2-methylphenyl)guanidine
1-Carbamimidamido-N-(2-methylphenyl)methanimidamide
1-(2-Methylphenyl)biguanide
Dyhard OTB
Identifiers:
SMILES:
Cc1ccccc1NC(=N)NC(=N)N
InChI:
InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
Key Properties
Melting Point
142-144 °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 | 191.24 g/mol | CAS Common Chemistry |
| 191.23800000000003 g/mol | RDKit | |
| 191.11709541599998 g/mol | RDKit | |
| Canonical SMILES | N=C(N)NC(=N)NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SQZCAOHYQSOZCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-144 °C | CAS Common Chemistry |
| Name | o-Tolylbiguanide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.78 Ų | RDKit |
| LogP | 0.8247599999999999 | RDKit |
| Molar Refractivity | 57.5782 | RDKit |
