1-Bromo-4-(1-isocyanatoethyl)benzene
TL;DR: 1-Bromo-4-(1-isocyanatoethyl)benzene (CAS 618461-78-2) is a chemical compound with molecular formula C9H8BrNO and molecular weight 224.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-bromo-4-(1-isocyanatoethyl)benzene
Also Known As: 1-Bromo-4-(1-isocyanatoethyl)benzene, Benzidinehydrochloride, 1-(4-Bromophenyl)ethyl isocyanate, Benzene, 1-bromo-4-(1-isocyanatoethyl)-, (+/-)-1-(4-BROMOPHENYL)ETHYL ISOCYANATE
| Molecular Formula | C9H8BrNO |
|---|---|
| Molecular Weight | 224.98 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 224.97893 |
| Heavy Atoms | 12 |
| Complexity | 181.0 |
Chemical Identifiers
| CAS Number | 618461-78-2 |
|---|---|
| SMILES | CC(C1=CC=C(C=C1)Br)N=C=O |
| InChIKey | AKVAGWOVWQDTAF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Bromo-4-(1-isocyanatoethyl)benzene (CAS 618461-78-2), with molecular formula C9H8BrNO and molecular weight 224.98 g/mol. IUPAC: 1-bromo-4-(1-isocyanatoethyl)benzene.
Chemical Property Profile of 1-Bromo-4-(1-isocyanatoethyl)benzene
Property Insights of 1-Bromo-4-(1-isocyanatoethyl)benzene
The XLogP value of 3.8 indicates that 1-Bromo-4-(1-isocyanatoethyl)benzene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 1-Bromo-4-(1-isocyanatoethyl)benzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Bromo-4-(1-isocyanatoethyl)benzene 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 1-Bromo-4-(1-isocyanatoethyl)benzene?
The CAS number of 1-Bromo-4-(1-isocyanatoethyl)benzene is 618461-78-2.
What is the molecular formula of 1-Bromo-4-(1-isocyanatoethyl)benzene?
The molecular formula of 1-Bromo-4-(1-isocyanatoethyl)benzene is C9H8BrNO.
What is the molecular weight of 1-Bromo-4-(1-isocyanatoethyl)benzene?
The molecular weight of 1-Bromo-4-(1-isocyanatoethyl)benzene is 224.98 g/mol.
Where can I buy 1-Bromo-4-(1-isocyanatoethyl)benzene?
You can request a quote for 1-Bromo-4-(1-isocyanatoethyl)benzene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Bromo-4-(1-isocyanatoethyl)benzene?
Yes, KEHONG BIO provides custom synthesis services for 1-Bromo-4-(1-isocyanatoethyl)benzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.