Cas no 193538-61-3 (Benzoic acid, 3-(acetyloxy)-4-fluoro-)
193538-61-3 structure
Product Name:Benzoic acid, 3-(acetyloxy)-4-fluoro-
CAS No:193538-61-3
MF:C9H7FO4
MW:198.147886514664
CID:3860340
PubChem ID:18007714
Update Time:2025-04-22
Benzoic acid, 3-(acetyloxy)-4-fluoro- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(acetyloxy)-4-fluoro-
- 3-acetoxy-4-fluorobenzoic acid
- 193538-61-3
- SCHEMBL6848357
- 3-(ACETYLOXY)-4-FLUOROBENZOIC ACID
- DB-393917
-
- Inchi： 1S/C9H7FO4/c1-5(11)14-8-4-6(9(12)13)2-3-7(8)10/h2-4H,1H3,(H,12,13)
- InChI Key： VQMWRZKDSKMABY-UHFFFAOYSA-N
- SMILES： FC1=CC=C(C(=O)O)C=C1OC(C)=O
Computed Properties
- Exact Mass: 198.03283686Da
- Monoisotopic Mass: 198.03283686Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 241
- 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: 1.3
- Topological Polar Surface Area: 63.6?2
Benzoic acid, 3-(acetyloxy)-4-fluoro- Related Literature
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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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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