3-Bromophenyl isocyanate
TL;DR: 3-Bromophenyl isocyanate (CAS 23138-55-8) is a chemical compound with molecular formula C7H4BrNO and molecular weight 196.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-3-isocyanatobenzene
Also Known As: 3-Bromophenyl isocyanate, 1-Bromo-3-isocyanatobenzene, null, Benzene, 1-bromo-3-isocyanato-, 3-Bromophenylisocyanate
| Molecular Formula | C7H4BrNO |
|---|---|
| Molecular Weight | 196.95 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 196.94763 |
| Heavy Atoms | 10 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 23138-55-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Br)N=C=O |
| InChIKey | VQVBCZQTXSHJGF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Bromophenyl isocyanate (CAS 23138-55-8), with molecular formula C7H4BrNO and molecular weight 196.95 g/mol. IUPAC: 1-bromo-3-isocyanatobenzene.
Chemical Property Profile of 3-Bromophenyl isocyanate
Property Insights of 3-Bromophenyl isocyanate
The XLogP value of 3.5 indicates that 3-Bromophenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 3-Bromophenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Bromophenyl isocyanate has 0 hydrogen bond donor(s) and 2 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-Bromophenyl isocyanate?
The CAS number of 3-Bromophenyl isocyanate is 23138-55-8.
What is the molecular formula of 3-Bromophenyl isocyanate?
The molecular formula of 3-Bromophenyl isocyanate is C7H4BrNO.
What is the molecular weight of 3-Bromophenyl isocyanate?
The molecular weight of 3-Bromophenyl isocyanate is 196.95 g/mol.
Where can I buy 3-Bromophenyl isocyanate?
You can request a quote for 3-Bromophenyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Bromophenyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-Bromophenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.