3-溴苯甲腈
TL;DR: 3-溴苯甲腈 (CAS 6952-59-6) is a chemical compound with molecular formula C7H4BrN and molecular weight 180.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-溴苯甲腈
3-bromobenzonitrile
Also Known As: 3-BROMOBENZONITRILE, m-Bromobenzonitrile, Benzonitrile, 3-bromo-, 3-cyanobromobenzene, Benzonitrile, m-bromo-
| Molecular Formula | C7H4BrN |
|---|---|
| Molecular Weight | 180.95 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 180.95271 |
| Heavy Atoms | 9 |
| Complexity | 135.0 |
| Vapor Pressure | 0.02 [mmHg] |
Chemical Identifiers
| CAS Number | 6952-59-6 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Br)C#N |
| InChIKey | STXAVEHFKAXGOX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-溴苯甲腈 (CAS 6952-59-6), with molecular formula C7H4BrN and molecular weight 180.95 g/mol. IUPAC: 3-bromobenzonitrile.
Chemical Property Profile of 3-溴苯甲腈
Property Insights of 3-溴苯甲腈
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-溴苯甲腈. With a topological polar surface area (TPSA) of 23.8 Ų, 3-溴苯甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-溴苯甲腈 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 3-溴苯甲腈?
The CAS number of 3-溴苯甲腈 is 6952-59-6.
What is the molecular formula of 3-溴苯甲腈?
The molecular formula of 3-溴苯甲腈 is C7H4BrN.
What is the molecular weight of 3-溴苯甲腈?
The molecular weight of 3-溴苯甲腈 is 180.95 g/mol.
Where can I buy 3-溴苯甲腈?
You can request a quote for 3-溴苯甲腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-溴苯甲腈?
Yes, KEHONG BIO provides custom synthesis services for 3-溴苯甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.