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Molecule
Di-O-Tolylguanidine
CAS: 97-39-2 · C15H17N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97-39-2
- Molecular Formula
- C15H17N3
- Molecular Mass
- 239.32 g/mol
Identifiers
CAS Registry Number
97-39-2
SMILES
Cc1ccccc1NC(=N)Nc1ccccc1C
InChI Key
OPNUROKCUBTKLF-UHFFFAOYSA-N
InChI
InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
Names and Synonyms
- Di-O-Tolylguanidine Synonym
- Guanidine, N,N′-bis(2-methylphenyl)- Synonym
- Guanidine, 1,3-di-o-tolyl- Synonym
- N,N′-Bis(2-methylphenyl)guanidine Synonym
- 1,3-Bis(o-tolyl)guanidine Synonym
- Di-o-tolylguanidine Synonym
- N,N′-Di-o-tolylguanidine Synonym
- DOTG Synonym
- Eveite DOTG Synonym
- Vulkacit DOTG Synonym
- N,N′-Di-o-toluylguanidine Synonym
- 1,3-Di-o-tolylguanidine Synonym
- Nocceler DT Synonym
- 1,3-Di-2-tolylguanidine Synonym
- DTG Synonym
- CNS 1001 Synonym
- Soxinol DT Synonym
- Sanceler DT Synonym
- Vulcafor DOTG Synonym
- Akrochem DOTG Synonym
- 1,3-Di-ortho-tolylguanidine Synonym
- NSC 132023 Synonym
- NSC 473 Synonym
- Rhenogran DOTG 70 Synonym
- 1,2-Bis(2-methylphenyl)guanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.32 g/mol | CAS Common Chemistry |
| 239.32200000000003 g/mol | RDKit | |
| 239.322 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.10 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N=C(NC=1C=CC=CC1C)NC=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=OPNUROKCUBTKLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | Di-o-tolylguanidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.910000000000004 Ų | RDKit |
| 47.91 Ų | RDKit | |
| LogP | 3.7622100000000014 | RDKit |
| 3.7622 | RDKit | |
| Molar Refractivity | 77.33010000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 239.14224754399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 239.32 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
