2-Isocyanatobenzoyl chloride
TL;DR: 2-Isocyanatobenzoyl chloride (CAS 5100-23-2) 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.
2-isocyanatobenzoyl chloride
Also Known As: 2-isocyanatobenzoyl chloride, Benzoyl chloride, 2-isocyanato- (9CI), Benzoyl chloride, 2-isocyanato-, 2-ISOCYANATO-BENZOYL CHLORIDE, 2-Isocyanatobenzoic acid chloride
| 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 | 334.8304 |
Chemical Identifiers
| CAS Number | 5100-23-2 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C(=O)Cl)N=C=O |
Product Overview
2-Isocyanatobenzoyl chloride (CAS 5100-23-2), with molecular formula C8H4ClNO2 and molecular weight 180.99 g/mol. IUPAC: 2-isocyanatobenzoyl chloride.
Chemical Property Profile of 2-Isocyanatobenzoyl chloride
Property Insights of 2-Isocyanatobenzoyl chloride
The XLogP value of 2.0329 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Isocyanatobenzoyl chloride. With a topological polar surface area (TPSA) of 46.5 Ų, 2-Isocyanatobenzoyl chloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-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 2-Isocyanatobenzoyl chloride?
The CAS number of 2-Isocyanatobenzoyl chloride is 5100-23-2.
What is the molecular formula of 2-Isocyanatobenzoyl chloride?
The molecular formula of 2-Isocyanatobenzoyl chloride is C8H4ClNO2.
What is the molecular weight of 2-Isocyanatobenzoyl chloride?
The molecular weight of 2-Isocyanatobenzoyl chloride is 180.99 g/mol.
Where can I buy 2-Isocyanatobenzoyl chloride?
You can request a quote for 2-Isocyanatobenzoyl chloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Isocyanatobenzoyl chloride?
Yes, KEHONG BIO provides custom synthesis services for 2-Isocyanatobenzoyl chloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.