Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-
TL;DR: Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- (CAS 2012-81-9) is a chemical compound with molecular formula C11H12ClN and molecular weight 193.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)-3-methylbutanenitrile
Also Known As: 2-(4-Chlorophenyl)-3-methylbutanenitrile, Methyl 2-carbamoylbenzoate, 2-(p-Chlorophenyl)-3-methylbutyronitrile, 2-(4-Chlorophenyl)-3-methylbutyronitrile, alpha-Isopropyl-p-chlorophenylacetonitrile
| Molecular Formula | C11H12ClN |
|---|---|
| Molecular Weight | 193.07 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 193.06583 |
| Heavy Atoms | 13 |
| Complexity | 195.0 |
Chemical Identifiers
| CAS Number | 2012-81-9 |
|---|---|
| SMILES | CC(C)C(C#N)C1=CC=C(C=C1)Cl |
| InChIKey | RBGSZIRWNWQDOK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- (CAS 2012-81-9), with molecular formula C11H12ClN and molecular weight 193.07 g/mol. IUPAC: 2-(4-chlorophenyl)-3-methylbutanenitrile.
Chemical Property Profile of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-
Property Insights of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-
The XLogP value of 3.3 indicates that Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- has 0 hydrogen bond donor(s) and 1 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 Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-?
The CAS number of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- is 2012-81-9.
What is the molecular formula of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-?
The molecular formula of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- is C11H12ClN.
What is the molecular weight of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-?
The molecular weight of Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- is 193.07 g/mol.
Where can I buy Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-?
You can request a quote for Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.