1,3-Diacetylbenzene
TL;DR: 1,3-Diacetylbenzene (CAS 6781-42-6) is a chemical compound with molecular formula C10H10O2 and molecular weight 162.06808 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(3-acetylphenyl)ethanone
Also Known As: 1,3-DIACETYLBENZENE, m-Diacetylbenzene, 1,1'-(1,3-phenylene)diethanone, M-acetylacetophenone, 1-(3-acetylphenyl)ethanone
Application Areas
Top 5 of 14 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.06808 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 162.06808 Da |
| Heavy Atoms | 12 |
| Complexity | 176.0 |
| SMILES | CC(=O)C1=CC(=CC=C1)C(=O)C |
| InChIKey | VCHOFVSNWYPAEF-UHFFFAOYSA-N |
Chemical Property Profile of 1,3-Diacetylbenzene
Property Insights of 1,3-Diacetylbenzene
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Diacetylbenzene. With a topological polar surface area (TPSA) of 34.1 Ų, 1,3-Diacetylbenzene exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Diacetylbenzene 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
What is the CAS number of 1,3-Diacetylbenzene?
The CAS number of 1,3-Diacetylbenzene is 6781-42-6.
What is the molecular formula of 1,3-Diacetylbenzene?
The molecular formula of 1,3-Diacetylbenzene is C10H10O2.
What is the molecular weight of 1,3-Diacetylbenzene?
The molecular weight of 1,3-Diacetylbenzene is 162.06808 g/mol.
Where can I buy 1,3-Diacetylbenzene?
You can request a quote for 1,3-Diacetylbenzene directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1,3-Diacetylbenzene?
Yes, CoreyChem provides custom synthesis services for 1,3-Diacetylbenzene and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.