异氰酸苯酯
TL;DR: 异氰酸苯酯 (CAS 103-71-9) is a chemical compound with molecular formula C7H5NO and molecular weight 119.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异氰酸苯酯
isocyanatobenzene
Also Known As: PHENYL ISOCYANATE, Isocyanatobenzene, Phenylcarbimide, Carbanil, phenylisocyanate
| Molecular Formula | C7H5NO |
|---|---|
| Molecular Weight | 119.04 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 119.03712 |
| Heavy Atoms | 9 |
| Complexity | 121.0 |
| Melting Point | Freezing point: -30 °C |
| Boiling Point | 158-168 °C |
| Density | 1.08870 at 25.9 °C; 1.0956 at 19.6 °C; 1.092 at 15 °C; 1.101 at 11.6 °C |
| Solubility | Decomposes in water, alcohol; very soluble in ether |
| Flash Point | 55.6 °C (55.5 °C) (Open Cup) |
| Vapor Pressure | 2.57 [mmHg] |
| Refractive Index | 1.53412 at 25.9 °C; 1.53684 at 19.6 °C |
Chemical Identifiers
| CAS Number | 103-71-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)N=C=O |
| InChIKey | DGTNSSLYPYDJGL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异氰酸苯酯 (CAS 103-71-9), with molecular formula C7H5NO and molecular weight 119.04 g/mol. IUPAC: isocyanatobenzene.
Chemical Property Profile of 异氰酸苯酯
Property Insights of 异氰酸苯酯
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 异氰酸苯酯. With a topological polar surface area (TPSA) of 29.4 Ų, 异氰酸苯酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 异氰酸苯酯 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
Frequently Asked Questions
What is the CAS number of 异氰酸苯酯?
The CAS number of 异氰酸苯酯 is 103-71-9.
What is the molecular formula of 异氰酸苯酯?
The molecular formula of 异氰酸苯酯 is C7H5NO.
What is the molecular weight of 异氰酸苯酯?
The molecular weight of 异氰酸苯酯 is 119.04 g/mol.
Where can I buy 异氰酸苯酯?
You can request a quote for 异氰酸苯酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异氰酸苯酯?
Yes, KEHONG BIO provides custom synthesis services for 异氰酸苯酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.