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Molecule
C,C′-[Methylenebis(2,6-Dimethyl-4,1-Phenylene)] Dicyanate
CAS: 101657-77-6 · C19H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 101657-77-6
- Molecular Formula
- C19H18N2O2
- Molecular Mass
- 306.36 g/mol
Identifiers
CAS Registry Number
101657-77-6
SMILES
Cc1cc(Cc2cc(C)c(OC#N)c(C)c2)cc(C)c1OC#N
InChI Key
JNCRKOQSRHDNIO-UHFFFAOYSA-N
InChI
InChI=1S/C19H18N2O2/c1-12-5-16(6-13(2)18(12)22-10-20)9-17-7-14(3)19(23-11-21)15(4)8-17/h5-8H,9H2,1-4H3
Names and Synonyms
- C,C′-[Methylenebis(2,6-Dimethyl-4,1-Phenylene)] Dicyanate Synonym
- Cyanic acid, C,C′-[methylenebis(2,6-dimethyl-4,1-phenylene)] ester Synonym
- Cyanic acid, methylenebis(2,6-dimethyl-4,1-phenylene) ester Synonym
- C,C′-[Methylenebis(2,6-dimethyl-4,1-phenylene)] dicyanate Synonym
- AroCy M 10 Synonym
- AroCy RDX 64833 Synonym
- Bis(4-cyanato-3,5-dimethylphenyl)methane Synonym
- Bis(3,5-dimethyl-4-cyanatophenyl)methane Synonym
- AroCy M 50 Synonym
- AroCy M 40S Synonym
- AroCy M 30 Synonym
- AroCy M 20 Synonym
- M 10 Synonym
- M 20 Synonym
- M 30 Synonym
- 4,4′-Methylenebis(2,6-dimethylphenyl) dicyanate Synonym
- 4,4′-Methylenebis(2,6-dimethylphenyl cyanate) Synonym
- Primaset MethylCy Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.36 g/mol | CAS Common Chemistry |
| 306.36500000000007 g/mol | RDKit | |
| 306.365 g/mol | RDKit | |
| Canonical SMILES | N#COC=1C(=CC(=CC1C)CC=2C=C(C(OC#N)=C(C2)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O2/c1-12-5-16(6-13(2)18(12)22-10-20)9-17-7-14(3)19(23-11-21)15(4)8-17/h5-8H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNCRKOQSRHDNIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C,C′-[Methylenebis(2,6-dimethyl-4,1-phenylene)] dicyanate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.03999999999999 Ų | RDKit |
| 66.04 Ų | RDKit | |
| LogP | 4.230840000000003 | RDKit |
| 4.2308 | RDKit | |
| Molar Refractivity | 87.12000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 306.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 306.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H18N2O2.
