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Molecule
Benzyl Isocyanate
CAS: 3173-56-6 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3173-56-6
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
3173-56-6
SMILES
O=C=NCc1ccccc1
InChI Key
YDNLNVZZTACNJX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Names and Synonyms
- Benzyl Isocyanate Common Name
- Benzene, (isocyanatomethyl)- Synonym
- Isocyanic acid, benzyl ester Synonym
- (Isocyanatomethyl)benzene Synonym
- α-Isocyanatotoluene Synonym
- Benzyl isocyanate Synonym
- Phenylmethyl isocyanate Synonym
- NSC 118415 Synonym
- 1-(Isocyanatomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0838 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C=NCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDNLNVZZTACNJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259-261 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | Benzyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.5224 | RDKit |
| Molar Refractivity | 38.26750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 133.052763844 g/mol | RDKit |
| Boiling Point | 88-91 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 = 133.15 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
