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Molecule
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
Identifiers
CAS Registry Number
93-69-6
SMILES
Cc1ccccc1NC(=N)NC(=N)N
InChI Key
SQZCAOHYQSOZCE-UHFFFAOYSA-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)
Names and Synonyms
- O-Tolylbiguanide Synonym
- Imidodicarbonimidic diamide, N-(2-methylphenyl)- Synonym
- Biguanide, 1-o-tolyl- Synonym
- N-(2-Methylphenyl)imidodicarbonimidic diamide Synonym
- Sopanox Synonym
- o-Tolyldiguanide Synonym
- o-Tolylbiguanide Synonym
- Aliant Synonym
- 1-o-Tolylbiguanide Synonym
- Vulkacit 1000 Synonym
- Eponoc B Synonym
- Nocceler BG Synonym
- Accelerator 1000 Synonym
- Proventine 17 Synonym
- 1-o-Tolyldiguanide Synonym
- NSC 164906 Synonym
- NSC 51980 Synonym
- Dimotol Synonym
- Aradur 2844 Synonym
- Casamine OTB Synonym
- Accelerator BG Synonym
- 1-(Diaminomethylidene)-2-(2-methylphenyl)guanidine Synonym
- 1-Carbamimidamido-N-(2-methylphenyl)methanimidamide Synonym
- 1-(2-Methylphenyl)biguanide Synonym
- Dyhard OTB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.24 g/mol | CAS Common Chemistry |
| 191.23800000000003 g/mol | RDKit | |
| 191.238 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 |
| 0.8248 | RDKit | |
| Molar Refractivity | 57.5782 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 191.11709541599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 191.24 g/mol. Edit any field — others recompute live.
