3-Methylbenzoyl cyanide
TL;DR: 3-Methylbenzoyl cyanide (CAS 5955-74-8) is a chemical compound with molecular formula C9H7NO and molecular weight 145.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-methylbenzoyl cyanide
Also Known As: 3-methylbenzoyl cyanide, Oxo-m-tolyl-acetonitrile, m-Toluoyl cyanide, 3-Methylbenzoylcyanide, (3-methylphenyl)(oxo)acetonitrile
| Molecular Formula | C9H7NO |
|---|---|
| Molecular Weight | 145.05 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 145.05276 |
| Heavy Atoms | 11 |
| Complexity | 201.0 |
Chemical Identifiers
| CAS Number | 5955-74-8 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)C#N |
| InChIKey | JEOHRIFJRDJKGQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methylbenzoyl cyanide (CAS 5955-74-8), with molecular formula C9H7NO and molecular weight 145.05 g/mol. IUPAC: 3-methylbenzoyl cyanide.
Chemical Property Profile of 3-Methylbenzoyl cyanide
Property Insights of 3-Methylbenzoyl cyanide
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methylbenzoyl cyanide. With a topological polar surface area (TPSA) of 40.9 Ų, 3-Methylbenzoyl cyanide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Methylbenzoyl cyanide 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-Methylbenzoyl cyanide?
The CAS number of 3-Methylbenzoyl cyanide is 5955-74-8.
What is the molecular formula of 3-Methylbenzoyl cyanide?
The molecular formula of 3-Methylbenzoyl cyanide is C9H7NO.
What is the molecular weight of 3-Methylbenzoyl cyanide?
The molecular weight of 3-Methylbenzoyl cyanide is 145.05 g/mol.
Where can I buy 3-Methylbenzoyl cyanide?
You can request a quote for 3-Methylbenzoyl cyanide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methylbenzoyl cyanide?
Yes, KEHONG BIO provides custom synthesis services for 3-Methylbenzoyl cyanide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.