Cas no 796852-02-3 (b-methyl-3-Benzofuranethanol)
b-methyl-3-Benzofuranethanol structure
Product Name:b-methyl-3-Benzofuranethanol
CAS No:796852-02-3
MF:C11H12O2
MW:176.211783409119
CID:532474
Update Time:2024-01-30
b-methyl-3-Benzofuranethanol Chemical and Physical Properties
Names and Identifiers
-
- b-methyl-3-Benzofuranethanol
- 3-Benzofuranethanol, b-methyl-
- 3-Benzofuranethanol, β-methyl-
-
- Inchi： 1S/C11H12O2/c1-8(6-12)10-7-13-11-5-3-2-4-9(10)11/h2-5,7-8,12H,6H2,1H3
- InChI Key： QTPQGNQNYRLMKK-UHFFFAOYSA-N
- SMILES： O1C2=CC=CC=C2C(C(C)CO)=C1
Computed Properties
- Exact Mass: 176.084
- Monoisotopic Mass: 176.084
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 170
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 33.4A^2
Experimental Properties
- Density: 1.144±0.06 g/cm3(Predicted)
- Boiling Point: 279.9±15.0 °C(Predicted)
- pka: 14.73±0.10(Predicted)
b-methyl-3-Benzofuranethanol Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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