Cas no 111251-90-2 (Benzoic acid, 3-(acetyloxy)-2,4,5-trifluoro-)
111251-90-2 structure
Product Name:Benzoic acid, 3-(acetyloxy)-2,4,5-trifluoro-
CAS No:111251-90-2
MF:C9H5F3O4
MW:234.128813505173
CID:1196728
PubChem ID:13934694
Update Time:2025-04-20
Benzoic acid, 3-(acetyloxy)-2,4,5-trifluoro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(acetyloxy)-2,4,5-trifluoro-
- 3-acetyloxy-2,4,5-trifluorobenzoic acid
- 3-acetoxy-2,4,5-trifluorobenzoic acid
- 111251-90-2
- SCHEMBL9839630
- DTXSID20552859
- 3-(Acetyloxy)-2,4,5-trifluorobenzoic acid
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- Inchi： 1S/C9H5F3O4/c1-3(13)16-8-6(11)4(9(14)15)2-5(10)7(8)12/h2H,1H3,(H,14,15)
- InChI Key： XHEBLJZTUNLHGB-UHFFFAOYSA-N
- SMILES： FC1C(C(=O)O)=CC(=C(C=1OC(C)=O)F)F
Computed Properties
- Exact Mass: 234.01395
- Monoisotopic Mass: 234.01399312g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 297
- 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
- XLogP3: 1.5
- Topological Polar Surface Area: 63.6?2
Experimental Properties
- PSA: 63.6
Benzoic acid, 3-(acetyloxy)-2,4,5-trifluoro- Related Literature
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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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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
111251-90-2 (Benzoic acid, 3-(acetyloxy)-2,4,5-trifluoro-) Related Products
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