Cas no 53626-49-6 (1,4-Naphthalenedione, 2-(1-methylethoxy)-)
53626-49-6 structure
Product Name:1,4-Naphthalenedione, 2-(1-methylethoxy)-
CAS No:53626-49-6
MF:C13H12O3
MW:216.232583999634
CID:356829
PubChem ID:13259398
Update Time:2025-04-19
1,4-Naphthalenedione, 2-(1-methylethoxy)- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Naphthalenedione, 2-(1-methylethoxy)-
- 2-propan-2-yloxynaphthalene-1,4-dione
- 2-ISOPROPOXYNAPHTHALENE-1,4-DIONE
- UPLMJIUMVHVVAB-UHFFFAOYSA-N
- 2-i-propoxy-1,4-naphthoquinone
- SCHEMBL8744491
- 2-(propan-2-yloxy)naphthalene-1,4-dione
- 2-[(Propan-2-yl)oxy]naphthalene-1,4-dione
- 53626-49-6
- DTXSID70532606
-
- Inchi： 1S/C13H12O3/c1-8(2)16-12-7-11(14)9-5-3-4-6-10(9)13(12)15/h3-8H,1-2H3
- InChI Key： UPLMJIUMVHVVAB-UHFFFAOYSA-N
- SMILES： O(C1=CC(C2C=CC=CC=2C1=O)=O)C(C)C
Computed Properties
- Exact Mass: 216.07866
- Monoisotopic Mass: 216.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 341
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
1,4-Naphthalenedione, 2-(1-methylethoxy)- Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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