3-Phenylpropyl isocyanate
TL;DR: 3-Phenylpropyl isocyanate (CAS 68664-23-3) is a chemical compound with molecular formula C10H11NO and molecular weight 161.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isocyanatopropylbenzene
Also Known As: 3-Phenylpropyl isocyanate, 3-isocyanatopropylbenzene, (3-isocyanatopropyl)benzene, 3-phenylpropylisocyanate, phenylpropylisocyanate
| Molecular Formula | C10H11NO |
|---|---|
| Molecular Weight | 161.08 g/mol |
| LogP | 1.955 |
| Topological Polar Surface Area | 29.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 161.08406 |
| Heavy Atoms | 12 |
| Complexity | 262.42688 |
Chemical Identifiers
| CAS Number | 68664-23-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CCCN=C=O |
Product Overview
3-Phenylpropyl isocyanate (CAS 68664-23-3), with molecular formula C10H11NO and molecular weight 161.08 g/mol. IUPAC: 3-isocyanatopropylbenzene.
Chemical Property Profile of 3-Phenylpropyl isocyanate
Property Insights of 3-Phenylpropyl isocyanate
The XLogP value of 1.955 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Phenylpropyl isocyanate. With a topological polar surface area (TPSA) of 29.43 Ų, 3-Phenylpropyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Phenylpropyl 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 3-Phenylpropyl isocyanate?
The CAS number of 3-Phenylpropyl isocyanate is 68664-23-3.
What is the molecular formula of 3-Phenylpropyl isocyanate?
The molecular formula of 3-Phenylpropyl isocyanate is C10H11NO.
What is the molecular weight of 3-Phenylpropyl isocyanate?
The molecular weight of 3-Phenylpropyl isocyanate is 161.08 g/mol.
Where can I buy 3-Phenylpropyl isocyanate?
You can request a quote for 3-Phenylpropyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Phenylpropyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Phenylpropyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.