间甲基苯乙腈
TL;DR: 间甲基苯乙腈 (CAS 2947-60-6) is a chemical compound with molecular formula C9H9N and molecular weight 131.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
间甲基苯乙腈
2-(3-methylphenyl)acetonitrile
Also Known As: 3-Methylbenzyl cyanide, m-Tolylacetonitrile, 2-(3-methylphenyl)acetonitrile, m-Methylphenylacetonitrile, m-Xylyl cyanide
| Molecular Formula | C9H9N |
|---|---|
| Molecular Weight | 131.07 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 131.0735 |
| Heavy Atoms | 10 |
| Complexity | 142.0 |
Chemical Identifiers
| CAS Number | 2947-60-6 |
|---|---|
| SMILES | CC1=CC(=CC=C1)CC#N |
| InChIKey | WOJADIOTNFDWNQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
间甲基苯乙腈 (CAS 2947-60-6), with molecular formula C9H9N and molecular weight 131.07 g/mol. IUPAC: 2-(3-methylphenyl)acetonitrile.
Chemical Property Profile of 间甲基苯乙腈
Property Insights of 间甲基苯乙腈
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 间甲基苯乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 间甲基苯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 间甲基苯乙腈 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 间甲基苯乙腈?
The CAS number of 间甲基苯乙腈 is 2947-60-6.
What is the molecular formula of 间甲基苯乙腈?
The molecular formula of 间甲基苯乙腈 is C9H9N.
What is the molecular weight of 间甲基苯乙腈?
The molecular weight of 间甲基苯乙腈 is 131.07 g/mol.
Where can I buy 间甲基苯乙腈?
You can request a quote for 间甲基苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 间甲基苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 间甲基苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.