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Molecule
(R)-(-)-1-(1-Naphthyl)Ethyl Isocyanate
CAS: 42340-98-7 · C13H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42340-98-7
- Molecular Formula
- C13H11NO
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
42340-98-7
SMILES
C[C@@H](N=C=O)c1cccc2ccccc12
InChI Key
GONOHGQPZFXJOJ-SNVBAGLBSA-N
InChI
InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m1/s1
Names and Synonyms
- (R)-(-)-1-(1-Naphthyl)Ethyl Isocyanate Synonym
- (R)-1-(1-Naphthyl)ethyl isocyanate Synonym
- Naphthalene, 1-[(1R)-1-isocyanatoethyl]- Synonym
- Naphthalene, 1-(1-isocyanatoethyl)-, (R)- Synonym
- 1-[(1R)-1-Isocyanatoethyl]naphthalene Synonym
- (-)-1-α-Naphthylethyl isocyanate Synonym
- (R)-(-)-1-α-Naphthylethyl isocyanate Synonym
- (R)-(-)-1-(1-Isocyanatoethyl)naphthalene Synonym
- (R)-(-)-1-(1-Naphthyl)ethyl isocyanate Synonym
- (R)-1-α-Naphthylethyl isocyanate Synonym
- R-(-)-1-Naphthylethyl isocyanate Synonym
- (R)-(-)-1-(1-Naphthyl)ethyl isocyanate Synonym
- (R)-1-(1-Isocyanatoethyl)naphthalene Synonym
- 1-[(R)-1-Isocyanatoethyl]naphthalene Synonym
- (R)-1-(Naphthalen-1-yl)ethyl isocyanate Synonym
- 1-[(1R)-1-Isocyanatoethyl]naphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.237 g/mol | RDKit | |
| Canonical SMILES | O=C=NC(C1=CC=CC=2C=CC=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GONOHGQPZFXJOJ-SNVBAGLBSA-N | CAS Common Chemistry |
| Name | (R)-(-)-1-(1-Naphthyl)ethyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 3.236600000000002 | RDKit |
| 3.2366 | RDKit | |
| Molar Refractivity | 60.484500000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 197.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 197.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO.
