4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile
TL;DR: 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile (CAS 53012-96-7) is a chemical compound with molecular formula C11H10ClNO and molecular weight 207.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(4-chlorophenyl)-3-methyl-4-oxobutanenitrile
Also Known As: 4-(4-chlorophenyl)-3-methyl-4-oxobutanenitrile, 4-(4-chlorophenyl)-3-methyl-4-oxobutyronitrile, beta-Methyl-gamma-oxo-4-chlorobenzenebutanenitrile, 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile, 4-Chloro-I(2)-methyl-I(3)-oxobenzenebutanenitrile
| Molecular Formula | C11H10ClNO |
|---|---|
| Molecular Weight | 207.05 g/mol |
| LogP | 3.07248 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 207.04509 |
| Heavy Atoms | 14 |
| Complexity | 363.86908 |
Chemical Identifiers
| CAS Number | 53012-96-7 |
|---|---|
| SMILES | CC(CC#N)C(=O)C1=CC=C(C=C1)Cl |
Product Overview
4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile (CAS 53012-96-7), with molecular formula C11H10ClNO and molecular weight 207.05 g/mol. IUPAC: 4-(4-chlorophenyl)-3-methyl-4-oxobutanenitrile.
Chemical Property Profile of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile
Property Insights of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile
The XLogP value of 3.07248 indicates that 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.86 Ų, 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile 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 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile?
The CAS number of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile is 53012-96-7.
What is the molecular formula of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile?
The molecular formula of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile is C11H10ClNO.
What is the molecular weight of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile?
The molecular weight of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile is 207.05 g/mol.
Where can I buy 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile?
You can request a quote for 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.