12-Chloromethylbenzo(a)pyrene
TL;DR: 12-Chloromethylbenzo(a)pyrene (CAS 94500-44-4) is a chemical compound with molecular formula C21H13Cl and molecular weight 300.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
12-(chloromethyl)benzo[a]pyrene
Also Known As: 12-Chloromethylbenzo(a)pyrene, 12-chloromethylbenzo pyrene, 12-(chloromethyl)benzo[a]pyrene, 12-(hydroxymethyl)benzopyrene, 12-CHLOROMETHYLBENZO[A]PYRENE
| Molecular Formula | C21H13Cl |
|---|---|
| Molecular Weight | 300.07 g/mol |
| LogP | 6.7 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 300.0706 |
| Heavy Atoms | 22 |
| Complexity | 418.0 |
Chemical Identifiers
| CAS Number | 94500-44-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C3C=CC4=C5C3=C2C=C(C5=CC=C4)CCl |
| InChIKey | NSEJACQEDMUEIJ-UHFFFAOYSA-N |
Product Overview
12-Chloromethylbenzo(a)pyrene (CAS 94500-44-4), with molecular formula C21H13Cl and molecular weight 300.07 g/mol. IUPAC: 12-(chloromethyl)benzo[a]pyrene.
Chemical Property Profile of 12-Chloromethylbenzo(a)pyrene
Property Insights of 12-Chloromethylbenzo(a)pyrene
The XLogP value of 6.7 indicates that 12-Chloromethylbenzo(a)pyrene is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 12-Chloromethylbenzo(a)pyrene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12-Chloromethylbenzo(a)pyrene has 0 hydrogen bond donor(s) and 0 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-Chloromethylbenzo(a)pyrene?
The CAS number of 12-Chloromethylbenzo(a)pyrene is 94500-44-4.
What is the molecular formula of 12-Chloromethylbenzo(a)pyrene?
The molecular formula of 12-Chloromethylbenzo(a)pyrene is C21H13Cl.
What is the molecular weight of 12-Chloromethylbenzo(a)pyrene?
The molecular weight of 12-Chloromethylbenzo(a)pyrene is 300.07 g/mol.
Where can I buy 12-Chloromethylbenzo(a)pyrene?
You can request a quote for 12-Chloromethylbenzo(a)pyrene directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-Chloromethylbenzo(a)pyrene?
Yes, KEHONG BIO provides custom synthesis services for 12-Chloromethylbenzo(a)pyrene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.