3-(2-Hydroxypropan-2-yl)benzonitrile
TL;DR: 3-(2-Hydroxypropan-2-yl)benzonitrile (CAS 959040-57-4) 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.
3-(2-hydroxypropan-2-yl)benzonitrile
Also Known As: 3-(2-Hydroxy-2-propyl)benzonitrile, 3-(2-hydroxypropan-2-yl)benzonitrile, 3-(1-Hydroxy-1-methylethyl)benzonitrile, 3-(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 | 201.0 |
Chemical Identifiers
| CAS Number | 959040-57-4 |
|---|---|
| SMILES | CC(C)(C1=CC=CC(=C1)C#N)O |
| InChIKey | MPCIWYWNQBXEGC-UHFFFAOYSA-N |
Product Overview
3-(2-Hydroxypropan-2-yl)benzonitrile (CAS 959040-57-4), with molecular formula C10H11NO and molecular weight 161.08 g/mol. IUPAC: 3-(2-hydroxypropan-2-yl)benzonitrile.
Chemical Property Profile of 3-(2-Hydroxypropan-2-yl)benzonitrile
Property Insights of 3-(2-Hydroxypropan-2-yl)benzonitrile
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-Hydroxypropan-2-yl)benzonitrile. With a topological polar surface area (TPSA) of 44.0 Ų, 3-(2-Hydroxypropan-2-yl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(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 3-(2-Hydroxypropan-2-yl)benzonitrile?
The CAS number of 3-(2-Hydroxypropan-2-yl)benzonitrile is 959040-57-4.
What is the molecular formula of 3-(2-Hydroxypropan-2-yl)benzonitrile?
The molecular formula of 3-(2-Hydroxypropan-2-yl)benzonitrile is C10H11NO.
What is the molecular weight of 3-(2-Hydroxypropan-2-yl)benzonitrile?
The molecular weight of 3-(2-Hydroxypropan-2-yl)benzonitrile is 161.08 g/mol.
Where can I buy 3-(2-Hydroxypropan-2-yl)benzonitrile?
You can request a quote for 3-(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 3-(2-Hydroxypropan-2-yl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-Hydroxypropan-2-yl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.