3,4-Dimethylbenzotrifluoride
TL;DR: 3,4-Dimethylbenzotrifluoride (CAS 78164-31-5) is a chemical compound with molecular formula C9H9F3 and molecular weight 174.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,2-dimethyl-4-(trifluoromethyl)benzene
Also Known As: 3,4-Dimethylbenzotrifluoride, 1,2-dimethyl-4-(trifluoromethyl)benzene, 4-(Trifluoromethyl)-o-xylene, Benzoic acid, 2,3,6-trichloro-, 1,2-Dimethyl-4-trifluoromethylbenzene
| Molecular Formula | C9H9F3 |
|---|---|
| Molecular Weight | 174.07 g/mol |
| LogP | 3.32224 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 0 |
| Exact Mass | 174.06563 |
| Heavy Atoms | 12 |
| Complexity | 286.3154 |
Chemical Identifiers
| CAS Number | 78164-31-5 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(F)(F)F)C |
Product Overview
3,4-Dimethylbenzotrifluoride (CAS 78164-31-5), with molecular formula C9H9F3 and molecular weight 174.07 g/mol. IUPAC: 1,2-dimethyl-4-(trifluoromethyl)benzene.
Chemical Property Profile of 3,4-Dimethylbenzotrifluoride
Property Insights of 3,4-Dimethylbenzotrifluoride
The XLogP value of 3.32224 indicates that 3,4-Dimethylbenzotrifluoride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 3,4-Dimethylbenzotrifluoride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Dimethylbenzotrifluoride has 0 hydrogen bond donor(s) and 0 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 3,4-Dimethylbenzotrifluoride?
The CAS number of 3,4-Dimethylbenzotrifluoride is 78164-31-5.
What is the molecular formula of 3,4-Dimethylbenzotrifluoride?
The molecular formula of 3,4-Dimethylbenzotrifluoride is C9H9F3.
What is the molecular weight of 3,4-Dimethylbenzotrifluoride?
The molecular weight of 3,4-Dimethylbenzotrifluoride is 174.07 g/mol.
Where can I buy 3,4-Dimethylbenzotrifluoride?
You can request a quote for 3,4-Dimethylbenzotrifluoride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Dimethylbenzotrifluoride?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Dimethylbenzotrifluoride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.