Cas no 753922-24-6 (Benzonitrile, 2-fluoro-4-(4-fluorophenoxy)-)
753922-24-6 structure
Product Name:Benzonitrile, 2-fluoro-4-(4-fluorophenoxy)-
CAS No:753922-24-6
MF:C13H7F2NO
MW:231.197590112686
CID:1773879
Update Time:2024-11-18
Benzonitrile, 2-fluoro-4-(4-fluorophenoxy)- Chemical and Physical Properties
Names and Identifiers
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- Benzonitrile, 2-fluoro-4-(4-fluorophenoxy)-
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- Inchi： 1S/C13H7F2NO/c14-10-2-5-11(6-3-10)17-12-4-1-9(8-16)13(15)7-12/h1-7H
- InChI Key： CHUPMOMBEHFHMC-UHFFFAOYSA-N
- SMILES： C(#N)C1=CC=C(OC2=CC=C(F)C=C2)C=C1F
Computed Properties
- Exact Mass: 231.05
- Monoisotopic Mass: 231.05
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 293
- 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: 33A^2
Experimental Properties
- Density: 1.31±0.1 g/cm3(Predicted)
- Boiling Point: 316.8±42.0 °C(Predicted)
Benzonitrile, 2-fluoro-4-(4-fluorophenoxy)- Related Literature
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Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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