4-异氰基甲苯
TL;DR: 4-异氰基甲苯 (CAS 7175-47-5) is a chemical compound with molecular formula C8H7N and molecular weight 117.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-异氰基甲苯
1-isocyano-4-methylbenzene
Also Known As: 1-ISOCYANO-4-METHYLBENZENE, p-Tolyl isocyanide, 4-Methylphenylisocyanide, 4-Methyphenylisocyanide, 4-TOLYLISOCYANIDE
| Molecular Formula | C8H7N |
|---|---|
| Molecular Weight | 117.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 117.057846 |
| Heavy Atoms | 9 |
| Complexity | 123.0 |
Chemical Identifiers
| CAS Number | 7175-47-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)[N+]#[C-] |
| InChIKey | RNQKOGLJJFVNRD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-异氰基甲苯 (CAS 7175-47-5), with molecular formula C8H7N and molecular weight 117.06 g/mol. IUPAC: 1-isocyano-4-methylbenzene.
Chemical Property Profile of 4-异氰基甲苯
Property Insights of 4-异氰基甲苯
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-异氰基甲苯. With a topological polar surface area (TPSA) of 4.4 Ų, 4-异氰基甲苯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-异氰基甲苯 has 0 hydrogen bond donor(s) and 1 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-异氰基甲苯?
The CAS number of 4-异氰基甲苯 is 7175-47-5.
What is the molecular formula of 4-异氰基甲苯?
The molecular formula of 4-异氰基甲苯 is C8H7N.
What is the molecular weight of 4-异氰基甲苯?
The molecular weight of 4-异氰基甲苯 is 117.06 g/mol.
Where can I buy 4-异氰基甲苯?
You can request a quote for 4-异氰基甲苯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-异氰基甲苯?
Yes, KEHONG BIO provides custom synthesis services for 4-异氰基甲苯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.