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Molecule
(+)-Α-Methylbenzyl Isocyanate
CAS: 33375-06-3 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33375-06-3
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
33375-06-3
SMILES
C[C@@H](N=C=O)c1ccccc1
InChI Key
JJSCUXAFAJEQGB-MRVPVSSYSA-N
InChI
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
Names and Synonyms
- (+)-Α-Methylbenzyl Isocyanate Common Name
- Benzene, [(1R)-1-isocyanatoethyl]- Synonym
- Benzene, (1-isocyanatoethyl)-, (R)- Synonym
- [(1R)-1-Isocyanatoethyl]benzene Synonym
- (+)-(R)-α-Phenethyl isocyanate Synonym
- (+)-α-Phenylethyl isocyanate Synonym
- (+)-1-Phenylethyl isocyanate Synonym
- (R)-(+)-1-Phenethyl isocyanate Synonym
- R-(+)-1-Phenylethyl isocyanate Synonym
- (R)-α-Methylbenzyl isocyanate Synonym
- (R)-1-Phenylethyl isocyanate Synonym
- (R)-(+)-α-Methylbenzyl isocyanate Synonym
- (R)-α-Phenylethyl isocyanate Synonym
- (+)-α-Methylbenzyl isocyanate Synonym
- (R)-(+)-α-Methylbenzyl isocyanate Synonym
- (R)-(1-Isocyanatoethyl)benzene Synonym
- (R)-(+)-Alpha-methylbenzyl isocyanate Synonym
- [(1R)-1-Isocyanatoethyl]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | O=C=NC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JJSCUXAFAJEQGB-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | (+)-α-Methylbenzyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.0834 | RDKit |
| Molar Refractivity | 42.978500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
