Phenyl isocyanate
TL;DR: Phenyl isocyanate (CAS 103-71-9) is a chemical compound with molecular formula C7H5NO and molecular weight 119.03712 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
isocyanatobenzene
Also Known As: PHENYL ISOCYANATE, Isocyanatobenzene, Phenylcarbimide, Carbanil, phenylisocyanate
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H5NO |
| Molecular Weight | 119.03712 g/mol |
| XLogP | 2.7 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 119.03712 Da |
| Heavy Atoms | 9 |
| Complexity | 121.0 |
| Melting Point | Freezing point: -30 °C |
| Boiling Point | 158-168 °C |
| Density | 1.08870 at 25.9 °C/4 °C; 1.0956 at 19.6 °C/4 °C; 1.092 at 15 °C/4 °C; 1.101 at 11.6 °C/4 °C |
| Flash Point | 132 °F (55.5 °C) (Open Cup) |
| Vapor Pressure | 2.57 [mmHg] |
| Refractive Index | Index of refraction: 1.53412 at 25.9 °C/D; 1.53684 at 19.6 °C/D |
| Solubility | Decomposes in water, alcohol; very soluble in ether |
| SMILES | C1=CC=C(C=C1)N=C=O |
| InChIKey | DGTNSSLYPYDJGL-UHFFFAOYSA-N |
Chemical Property Profile of Phenyl isocyanate
Property Insights of Phenyl isocyanate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phenyl isocyanate. With a topological polar surface area (TPSA) of 29.4 Ų, Phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Phenyl isocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Phenyl isocyanate?
The CAS number of Phenyl isocyanate is 103-71-9.
What is the molecular formula of Phenyl isocyanate?
The molecular formula of Phenyl isocyanate is C7H5NO.
What is the molecular weight of Phenyl isocyanate?
The molecular weight of Phenyl isocyanate is 119.03712 g/mol.
Where can I buy Phenyl isocyanate?
You can request a quote for Phenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Phenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for Phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.