1-Bromo-3-isocyanobenzene
TL;DR: 1-Bromo-3-isocyanobenzene (CAS 148854-09-5) is a chemical compound with molecular formula C7H4BrN and molecular weight 180.95271 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-bromo-3-isocyanobenzene
Also Known As: 1-bromo-3-isocyanobenzene, 3-Bromophenylisocyanide, Benzene,1-bromo-3-isocyano-, Benzene, 1-bromo-3-isocyano-, 3-Bromophenyl isocyanide
Technical Specifications
| Molecular Formula | C7H4BrN |
| Molecular Weight | 180.95271 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 4.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 180.95271 Da |
| Heavy Atoms | 9 |
| Complexity | 135.0 |
| SMILES | [C-]#[N+]C1=CC(=CC=C1)Br |
| InChIKey | LUQVPCLLSIQPHU-UHFFFAOYSA-N |
Chemical Property Profile of 1-Bromo-3-isocyanobenzene
Property Insights of 1-Bromo-3-isocyanobenzene
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Bromo-3-isocyanobenzene. With a topological polar surface area (TPSA) of 4.4 Ų, 1-Bromo-3-isocyanobenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Bromo-3-isocyanobenzene 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
What is the CAS number of 1-Bromo-3-isocyanobenzene?
The CAS number of 1-Bromo-3-isocyanobenzene is 148854-09-5.
What is the molecular formula of 1-Bromo-3-isocyanobenzene?
The molecular formula of 1-Bromo-3-isocyanobenzene is C7H4BrN.
What is the molecular weight of 1-Bromo-3-isocyanobenzene?
The molecular weight of 1-Bromo-3-isocyanobenzene is 180.95271 g/mol.
Where can I buy 1-Bromo-3-isocyanobenzene?
You can request a quote for 1-Bromo-3-isocyanobenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Bromo-3-isocyanobenzene?
Yes, CoreyChem provides custom synthesis services for 1-Bromo-3-isocyanobenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.