Cas no 689300-65-0 (Propanoic acid, 2-[2-chloro-4-(trifluoromethyl)phenoxy]-)
![Propanoic acid, 2-[2-chloro-4-(trifluoromethyl)phenoxy]- structure](https://ossimg.kuujia.com/scimg/689500/689300-65-0x500.png)
689300-65-0 structure
Product Name:Propanoic acid, 2-[2-chloro-4-(trifluoromethyl)phenoxy]-
CAS No:689300-65-0
MF:C10H8ClF3O3
MW:268.616932868958
CID:1732534
Update Time:2024-11-26
Propanoic acid, 2-[2-chloro-4-(trifluoromethyl)phenoxy]- Chemical and Physical Properties
Names and Identifiers
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- Propanoic acid, 2-[2-chloro-4-(trifluoromethyl)phenoxy]-
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- Inchi： 1S/C10H8ClF3O3/c1-5(9(15)16)17-8-3-2-6(4-7(8)11)10(12,13)14/h2-5H,1H3,(H,15,16)
- InChI Key： DFVFQSNJOFPICB-UHFFFAOYSA-N
- SMILES： C(O)(=O)C(OC1=CC=C(C(F)(F)F)C=C1Cl)C
Computed Properties
- Exact Mass: 268.01144
- Monoisotopic Mass: 268.011
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 283
- 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
- XLogP3: 3.7
- Topological Polar Surface Area: 46.5A^2
Experimental Properties
- Density: 1.437±0.06 g/cm3(Predicted)
- Boiling Point: 314.8±42.0 °C(Predicted)
- PSA: 46.53
- pka: 2.95±0.10(Predicted)
Propanoic acid, 2-[2-chloro-4-(trifluoromethyl)phenoxy]- Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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