Cas no 200959-14-4 (1,3-Benzodioxol-4-ol, 7-methyl-)
200959-14-4 structure
Product Name:1,3-Benzodioxol-4-ol, 7-methyl-
CAS No:200959-14-4
MF:C8H8O3
MW:152.147322654724
CID:240810
PubChem ID:69220486
Update Time:2025-04-19
1,3-Benzodioxol-4-ol, 7-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxol-4-ol, 7-methyl-
- 200959-14-4
- SCHEMBL4860941
- 1,3-Benzodioxol-4-ol,7-methyl-
-
- Inchi： 1S/C8H8O3/c1-5-2-3-6(9)8-7(5)10-4-11-8/h2-3,9H,4H2,1H3
- InChI Key： VAJQEDSWJLPEJF-UHFFFAOYSA-N
- SMILES： O1COC2C(=CC=C(C)C1=2)O
Computed Properties
- Exact Mass: 152.04734
- Monoisotopic Mass: 152.047
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 148
- 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
- Topological Polar Surface Area: 38.7A^2
- XLogP3: 1.7
Experimental Properties
- PSA: 38.69
1,3-Benzodioxol-4-ol, 7-methyl- Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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