4-Chlorophenyl Isocyanate
TL;DR: 4-Chlorophenyl Isocyanate (CAS 104-12-1) is a chemical compound with molecular formula C7H4ClNO and molecular weight 152.99814 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-chloro-4-isocyanatobenzene
Also Known As: 4-Chlorophenyl isocyanate, 1-Chloro-4-isocyanatobenzene, p-Chlorophenyl isocyanate, PCPI, 4-Chloroisocyanatobenzene
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H4ClNO |
| Molecular Weight | 152.99814 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 152.99814 Da |
| Heavy Atoms | 10 |
| Complexity | 146.0 |
| Melting Point | 31.3 °C |
| Boiling Point | 204 °C |
| Density | Density: 1.25 g/cu cm at 40 °C |
| Flash Point | 110 °C |
| Vapor Pressure | 95.4 [mmHg] |
| Refractive Index | Index of refraction: 1.5543 at 40 °C/D |
| Solubility | Soluble in organic solvents |
| SMILES | C1=CC(=CC=C1N=C=O)Cl |
| InChIKey | ADAKRBAJFHTIEW-UHFFFAOYSA-N |
Product Description
Applications: 4-Chlorophenyl Isocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 4-Chlorophenyl Isocyanate (CAS 104-12-1) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
4-Chlorophenyl Isocyanate is a heterocyclic building block identified by CAS number 104-12-1 and the molecular formula C7H4ClNO and a molecular weight of 153 g/mol. Physically, the compound has a density of Density: 1.25 g/cu cm at 40 °C g/cm³, a solubility: Soluble in organic solvents. It is also known as 4-Chlorophenyl isocyanate and 1-Chloro-4-isocyanatobenzene.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of 4-Chlorophenyl Isocyanate
Property Insights of 4-Chlorophenyl Isocyanate
The XLogP value of 3.3 indicates that 4-Chlorophenyl Isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 4-Chlorophenyl Isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chlorophenyl 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 4-Chlorophenyl Isocyanate?
The CAS number of 4-Chlorophenyl Isocyanate is 104-12-1.
What is the molecular formula of 4-Chlorophenyl Isocyanate?
The molecular formula of 4-Chlorophenyl Isocyanate is C7H4ClNO.
What is the molecular weight of 4-Chlorophenyl Isocyanate?
The molecular weight of 4-Chlorophenyl Isocyanate is 152.99814 g/mol.
What are the applications of 4-Chlorophenyl Isocyanate?
4-Chlorophenyl Isocyanate is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies 4-Chlorophenyl Isocyanate...
Where can I buy 4-Chlorophenyl Isocyanate?
You can request a quote for 4-Chlorophenyl Isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-Chlorophenyl Isocyanate?
Yes, CoreyChem provides custom synthesis services for 4-Chlorophenyl Isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.