Bromoacetonitrile
TL;DR: Bromoacetonitrile (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.
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
Bromoacetonitrile (CAS 590-17-0), with molecular formula C2H2BrN and molecular weight 118.94 g/mol. IUPAC: 2-bromoacetonitrile.
Chemical Property Profile of Bromoacetonitrile
Property Insights of Bromoacetonitrile
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bromoacetonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, Bromoacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Bromoacetonitrile 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 Bromoacetonitrile?
The CAS number of Bromoacetonitrile is 590-17-0.
What is the molecular formula of Bromoacetonitrile?
The molecular formula of Bromoacetonitrile is C2H2BrN.
What is the molecular weight of Bromoacetonitrile?
The molecular weight of Bromoacetonitrile is 118.94 g/mol.
Where can I buy Bromoacetonitrile?
You can request a quote for Bromoacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bromoacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for Bromoacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.