4-Chlorophenyl Isocyanate
TL;DR: 4-Chlorophenyl Isocyanate (CAS 104-12-1) is a chemical compound with molecular formula C7H4ClNO and molecular weight 153.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-4-isocyanatobenzene
Also Known As: 4-Chlorophenyl isocyanate, 1-Chloro-4-isocyanatobenzene, p-Chlorophenyl isocyanate, PCPI, 4-Chloroisocyanatobenzene
| Molecular Formula | C7H4ClNO |
|---|---|
| Molecular Weight | 153.00 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 152.99814 |
| 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 |
| Solubility | Soluble in organic solvents |
| Flash Point | 110 °C |
| Vapor Pressure | 95.4 [mmHg] |
| Refractive Index | 1.5543 at 40 °C |
Chemical Identifiers
| CAS Number | 104-12-1 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=O)Cl |
| InChIKey | ADAKRBAJFHTIEW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Chlorophenyl Isocyanate (CAS 104-12-1), with molecular formula C7H4ClNO and molecular weight 153.00 g/mol. IUPAC: 1-chloro-4-isocyanatobenzene.
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
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 153.00 g/mol.
Where can I buy 4-Chlorophenyl Isocyanate?
You can request a quote for 4-Chlorophenyl Isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chlorophenyl Isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-Chlorophenyl Isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.