Cas no 376600-65-6 (Benzaldehyde, 5-ethoxy-2-fluoro-4-hydroxy-)
376600-65-6 structure
Product Name:Benzaldehyde, 5-ethoxy-2-fluoro-4-hydroxy-
CAS No:376600-65-6
MF:C9H9FO3
MW:184.164366483688
CID:1485328
Update Time:2024-08-24
Benzaldehyde, 5-ethoxy-2-fluoro-4-hydroxy- Chemical and Physical Properties
Names and Identifiers
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- Benzaldehyde, 5-ethoxy-2-fluoro-4-hydroxy-
- 5-ethoxy-2-fluoro-4-hydroxybenzaldehyde
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- Inchi： 1S/C9H9FO3/c1-2-13-9-3-6(5-11)7(10)4-8(9)12/h3-5,12H,2H2,1H3
- InChI Key： BZDAIBKRDZMJMD-UHFFFAOYSA-N
- SMILES： C(=O)C1=CC(OCC)=C(O)C=C1F
Computed Properties
- Exact Mass: 184.05357
- Monoisotopic Mass: 184.054
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 174
- 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: 46.5A^2
Experimental Properties
- Density: 1.276±0.06 g/cm3(Predicted)
- Boiling Point: 313.5±37.0 °C(Predicted)
- PSA: 46.53
- pka: 6.93±0.23(Predicted)
Benzaldehyde, 5-ethoxy-2-fluoro-4-hydroxy- Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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