N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline
TL;DR: N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline (CAS 17614-68-5) is a chemical compound with molecular formula C11H12Cl2N2S and molecular weight 274.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline
Also Known As: N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline, Isothiocyanic acid, p-[bis(2-chloroethyl)amino]phenyl ester, N,N-Bis(2-chloroethyl)-p-isothiocyanatophenylamine, Benzenamine,N-bis(2-chloroethyl)-4-isothiocyanato-, Benzenamine, N,N-bis(2-chloroethyl)-4-isothiocyanato-
| Molecular Formula | C11H12Cl2N2S |
|---|---|
| Molecular Weight | 274.01 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 47.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 274.00983 |
| Heavy Atoms | 16 |
| Complexity | 230.0 |
Chemical Identifiers
| CAS Number | 17614-68-5 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)N(CCCl)CCCl |
| InChIKey | QVOAHWCESBDGHL-UHFFFAOYSA-N |
Product Overview
N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline (CAS 17614-68-5), with molecular formula C11H12Cl2N2S and molecular weight 274.01 g/mol. IUPAC: N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline.
Chemical Property Profile of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline
Property Insights of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline
The XLogP value of 5.1 indicates that N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.7 Ų, N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline?
The CAS number of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline is 17614-68-5.
What is the molecular formula of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline?
The molecular formula of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline is C11H12Cl2N2S.
What is the molecular weight of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline?
The molecular weight of N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline is 274.01 g/mol.
Where can I buy N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline?
You can request a quote for N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline?
Yes, KEHONG BIO provides custom synthesis services for N,N-bis(2-chloroethyl)-4-isothiocyanatoaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.