4-(2-Hydroxypropan-2-yl)benzonitrile
TL;DR: 4-(2-Hydroxypropan-2-yl)benzonitrile (CAS 77802-22-3) is a chemical compound with molecular formula C10H11NO and molecular weight 161.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-hydroxypropan-2-yl)benzonitrile
Also Known As: 4-(2-hydroxypropan-2-yl)benzonitrile, 2-(4-Cyanophenyl)-2-propanol, 4-(1-Hydroxy-1-methylethyl)benzonitrile, Benzonitrile, 4-(1-hydroxy-1-methylethyl)-, 4-(1-hydroxy-1-methyl-ethyl)-benzonitrile
| Molecular Formula | C10H11NO |
|---|---|
| Molecular Weight | 161.08 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 44.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 161.08406 |
| Heavy Atoms | 12 |
| Complexity | 193.0 |
Chemical Identifiers
| CAS Number | 77802-22-3 |
|---|---|
| SMILES | CC(C)(C1=CC=C(C=C1)C#N)O |
| InChIKey | FJDCEKDPEOIGEJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(2-Hydroxypropan-2-yl)benzonitrile (CAS 77802-22-3), with molecular formula C10H11NO and molecular weight 161.08 g/mol. IUPAC: 4-(2-hydroxypropan-2-yl)benzonitrile.
Chemical Property Profile of 4-(2-Hydroxypropan-2-yl)benzonitrile
Property Insights of 4-(2-Hydroxypropan-2-yl)benzonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(2-Hydroxypropan-2-yl)benzonitrile. With a topological polar surface area (TPSA) of 44.0 Ų, 4-(2-Hydroxypropan-2-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(2-Hydroxypropan-2-yl)benzonitrile has 1 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-(2-Hydroxypropan-2-yl)benzonitrile?
The CAS number of 4-(2-Hydroxypropan-2-yl)benzonitrile is 77802-22-3.
What is the molecular formula of 4-(2-Hydroxypropan-2-yl)benzonitrile?
The molecular formula of 4-(2-Hydroxypropan-2-yl)benzonitrile is C10H11NO.
What is the molecular weight of 4-(2-Hydroxypropan-2-yl)benzonitrile?
The molecular weight of 4-(2-Hydroxypropan-2-yl)benzonitrile is 161.08 g/mol.
Where can I buy 4-(2-Hydroxypropan-2-yl)benzonitrile?
You can request a quote for 4-(2-Hydroxypropan-2-yl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Hydroxypropan-2-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Hydroxypropan-2-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.