3,4-Dichlorophenyl isocyanate
TL;DR: 3,4-Dichlorophenyl isocyanate (CAS 102-36-3) is a chemical compound with molecular formula C7H3Cl2NO and molecular weight 186.95917 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1,2-dichloro-4-isocyanatobenzene
Also Known As: 3,4-DICHLOROPHENYL ISOCYANATE, 1,2-Dichloro-4-isocyanatobenzene, dcpi, null, Isocyanic acid
Application Areas
Top 5 of 19 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C7H3Cl2NO |
| Molecular Weight | 186.95917 g/mol |
| XLogP | 4.2 |
| Topological Polar Surface Area (TPSA) | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 186.95917 Da |
| Heavy Atoms | 11 |
| Complexity | 179.0 |
| Melting Point | 113 °F (EPA, 1998) |
| Boiling Point | 244 °F at 18 mmHg (EPA, 1998) |
| Vapor Pressure | VP: 5.6X10-1 mm Hg at 43 °C |
| SMILES | C1=CC(=C(C=C1N=C=O)Cl)Cl |
| InChIKey | MFUVCHZWGSJKEQ-UHFFFAOYSA-N |
Chemical Property Profile of 3,4-Dichlorophenyl isocyanate
Property Insights of 3,4-Dichlorophenyl isocyanate
The XLogP value of 4.2 indicates that 3,4-Dichlorophenyl 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, 3,4-Dichlorophenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Dichlorophenyl 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 3,4-Dichlorophenyl isocyanate?
The CAS number of 3,4-Dichlorophenyl isocyanate is 102-36-3.
What is the molecular formula of 3,4-Dichlorophenyl isocyanate?
The molecular formula of 3,4-Dichlorophenyl isocyanate is C7H3Cl2NO.
What is the molecular weight of 3,4-Dichlorophenyl isocyanate?
The molecular weight of 3,4-Dichlorophenyl isocyanate is 186.95917 g/mol.
Where can I buy 3,4-Dichlorophenyl isocyanate?
You can request a quote for 3,4-Dichlorophenyl isocyanate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3,4-Dichlorophenyl isocyanate?
Yes, CoreyChem provides custom synthesis services for 3,4-Dichlorophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.