4-Isocyanatobenzoyl chloride
TL;DR: 4-Isocyanatobenzoyl chloride (CAS 3729-21-3) is a chemical compound with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-isocyanatobenzoyl chloride
Also Known As: 4-Isocyanatobenzoyl chloride, 4-Isocyanatobenzoic acid chloride, 4-ISOCYANATOBENZOYLCHLORIDE, 4-(isocyanato) benzoyl chloride, Benzoyl chloride, 4-isocyanato- (9CI)
| Molecular Formula | C8H4ClNO2 |
|---|---|
| Molecular Weight | 180.99 g/mol |
| LogP | 2.0329 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 180.99306 |
| Heavy Atoms | 12 |
| Complexity | 317.5804 |
Chemical Identifiers
| CAS Number | 3729-21-3 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)Cl)N=C=O |
Product Overview
4-Isocyanatobenzoyl chloride (CAS 3729-21-3), with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol. IUPAC: 4-isocyanatobenzoyl chloride.
Chemical Property Profile of 4-Isocyanatobenzoyl chloride
Property Insights of 4-Isocyanatobenzoyl chloride
The XLogP value of 2.0329 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Isocyanatobenzoyl chloride. With a topological polar surface area (TPSA) of 46.5 Ų, 4-Isocyanatobenzoyl chloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Isocyanatobenzoyl chloride has 0 hydrogen bond donor(s) and 3 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 4-Isocyanatobenzoyl chloride?
The CAS number of 4-Isocyanatobenzoyl chloride is 3729-21-3.
What is the molecular formula of 4-Isocyanatobenzoyl chloride?
The molecular formula of 4-Isocyanatobenzoyl chloride is C8H4ClNO2.
What is the molecular weight of 4-Isocyanatobenzoyl chloride?
The molecular weight of 4-Isocyanatobenzoyl chloride is 180.99 g/mol.
Where can I buy 4-Isocyanatobenzoyl chloride?
You can request a quote for 4-Isocyanatobenzoyl chloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Isocyanatobenzoyl chloride?
Yes, KEHONG BIO provides custom synthesis services for 4-Isocyanatobenzoyl chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.