4-(Chloromethyl)phenyl isocyanate
TL;DR: 4-(Chloromethyl)phenyl isocyanate (CAS 29173-65-7) is a chemical compound with molecular formula C8H6ClNO and molecular weight 167.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(chloromethyl)-4-isocyanatobenzene
Also Known As: 4-(Chloromethyl)phenyl isocyanate, null, 1-(chloromethyl)-4-isocyanatobenzene, 4-(CHLOROMETHyl)phenylisoCYANATE, 4- PHENYLISOCYANATE
| Molecular Formula | C8H6ClNO |
|---|---|
| Molecular Weight | 167.01 g/mol |
| LogP | 2.3927 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 167.0138 |
| Heavy Atoms | 11 |
| Complexity | 274.64847 |
Chemical Identifiers
| CAS Number | 29173-65-7 |
|---|---|
| SMILES | C1=CC(=CC=C1CCl)N=C=O |
Product Overview
4-(Chloromethyl)phenyl isocyanate (CAS 29173-65-7), with molecular formula C8H6ClNO and molecular weight 167.01 g/mol. IUPAC: 1-(chloromethyl)-4-isocyanatobenzene.
Chemical Property Profile of 4-(Chloromethyl)phenyl isocyanate
Property Insights of 4-(Chloromethyl)phenyl isocyanate
The XLogP value of 2.3927 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Chloromethyl)phenyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 4-(Chloromethyl)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Chloromethyl)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
Frequently Asked Questions
What is the CAS number of 4-(Chloromethyl)phenyl isocyanate?
The CAS number of 4-(Chloromethyl)phenyl isocyanate is 29173-65-7.
What is the molecular formula of 4-(Chloromethyl)phenyl isocyanate?
The molecular formula of 4-(Chloromethyl)phenyl isocyanate is C8H6ClNO.
What is the molecular weight of 4-(Chloromethyl)phenyl isocyanate?
The molecular weight of 4-(Chloromethyl)phenyl isocyanate is 167.01 g/mol.
Where can I buy 4-(Chloromethyl)phenyl isocyanate?
You can request a quote for 4-(Chloromethyl)phenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Chloromethyl)phenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-(Chloromethyl)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.