溴乙腈
TL;DR: 溴乙腈 (CAS 590-17-0) is a chemical compound with molecular formula C2H2BrN and molecular weight 118.94 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
溴乙腈
2-bromoacetonitrile
Also Known As: BROMOACETONITRILE, 2-bromoacetonitrile, Cyanomethyl bromide, Acetonitrile, bromo-, Bromomethyl cyanide
| Molecular Formula | C2H2BrN |
|---|---|
| Molecular Weight | 118.94 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 118.93706 |
| Heavy Atoms | 4 |
| Complexity | 41.0 |
| Boiling Point | 302 to 151.1 °C at 752 mmHg |
| Density | 1.722 |
| Solubility | 50 to 100 mg/mL at 70.7 °F (NTP, 1992) |
| Flash Point | greater than 93.3 °C |
| Vapor Pressure | VP: 24 mm Hg at 60-62 °C |
| Refractive Index | = 1.4800 at 20 °C |
Chemical Identifiers
| CAS Number | 590-17-0 |
|---|---|
| SMILES | C(C#N)Br |
| InChIKey | REXUYBKPWIPONM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
溴乙腈 (CAS 590-17-0), with molecular formula C2H2BrN and molecular weight 118.94 g/mol. IUPAC: 2-bromoacetonitrile.
Chemical Property Profile of 溴乙腈
Property Insights of 溴乙腈
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 溴乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 溴乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 溴乙腈 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 溴乙腈?
The CAS number of 溴乙腈 is 590-17-0.
What is the molecular formula of 溴乙腈?
The molecular formula of 溴乙腈 is C2H2BrN.
What is the molecular weight of 溴乙腈?
The molecular weight of 溴乙腈 is 118.94 g/mol.
Where can I buy 溴乙腈?
You can request a quote for 溴乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 溴乙腈?
Yes, KEHONG BIO provides custom synthesis services for 溴乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.