Cas no 1427418-53-8 (6-fluoro-3-methoxy-2-methylbenzoic acid)
1427418-53-8 structure
Product Name:6-fluoro-3-methoxy-2-methylbenzoic acid
CAS No:1427418-53-8
MF:C9H9FO3
MW:184.164366483688
CID:2118847
Update Time:2023-11-19
6-fluoro-3-methoxy-2-methylbenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 6-?fluoro-?3-?methoxy-?2-?methylBenzoic acid
- CID 84659419
- 6-fluoro-3-methoxy-2-methylbenzoic acid
- Benzoic acid, 6-fluoro-3-methoxy-2-methyl-
-
- Inchi： 1S/C9H9FO3/c1-5-7(13-2)4-3-6(10)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
- InChI Key： XHGAIFJRQMNMNK-UHFFFAOYSA-N
- SMILES： FC1=CC=C(C(C)=C1C(=O)O)OC
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 195
- Topological Polar Surface Area: 46.5
Experimental Properties
- Density: 1.257±0.06 g/cm3(Predicted)
- Boiling Point: 305.9±37.0 °C(Predicted)
- pka: 2.84±0.31(Predicted)
6-fluoro-3-methoxy-2-methylbenzoic acid Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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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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