苯甲腈
TL;DR: 苯甲腈 (CAS 100-47-0) is a chemical compound with molecular formula C7H5N and molecular weight 103.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
苯甲腈
benzonitrile
Also Known As: BENZONITRILE, Phenyl cyanide, Cyanobenzene, Benzenenitrile, Benzoic acid nitrile
| Molecular Formula | C7H5N |
|---|---|
| Molecular Weight | 103.04 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 103.0422 |
| Heavy Atoms | 8 |
| Complexity | 103.0 |
| Melting Point | -12.8 °C |
| Boiling Point | 190.7 °C at 760 mmHg |
| Density | 1.01 at 25.0 °C |
| Solubility | 1 to 5 mg/mL at 73 °F (NTP, 1992) |
| Flash Point | 71.7 °C |
| Vapor Pressure | 1 mmHg at 28.2 °C ; 5 mmHg at 55.3 °C; 10 mmHg at 69.2 °C |
| Refractive Index | 1.5289 at 20 °C |
Chemical Identifiers
| CAS Number | 100-47-0 |
|---|---|
| SMILES | C1=CC=C(C=C1)C#N |
| InChIKey | JFDZBHWFFUWGJE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
苯甲腈 (CAS 100-47-0), with molecular formula C7H5N and molecular weight 103.04 g/mol. IUPAC: benzonitrile.
Chemical Property Profile of 苯甲腈
Property Insights of 苯甲腈
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 苯甲腈. With a topological polar surface area (TPSA) of 23.8 Ų, 苯甲腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 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 苯甲腈?
The CAS number of 苯甲腈 is 100-47-0.
What is the molecular formula of 苯甲腈?
The molecular formula of 苯甲腈 is C7H5N.
What is the molecular weight of 苯甲腈?
The molecular weight of 苯甲腈 is 103.04 g/mol.
Where can I buy 苯甲腈?
You can request a quote for 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 苯甲腈?
Yes, KEHONG BIO provides custom synthesis services for 苯甲腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.