Cas no 89540-39-6 (Benzoic acid, 3-(fluoromethyl)-, methyl ester)
89540-39-6 structure
Product Name:Benzoic acid, 3-(fluoromethyl)-, methyl ester
CAS No:89540-39-6
MF:C9H9FO2
MW:168.164966344833
CID:597293
PubChem ID:69490025
Update Time:2025-04-19
Benzoic acid, 3-(fluoromethyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 3-(fluoromethyl)-, methyl ester
- methyl 3-(fluoromethyl)benzoate
- 89540-39-6
- DTXSID40740650
- SCHEMBL5564526
-
- Inchi： 1S/C9H9FO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,6H2,1H3
- InChI Key： WYBKEJWVNCDIIR-UHFFFAOYSA-N
- SMILES： FCC1C=CC=C(C(=O)OC)C=1
Computed Properties
- Exact Mass: 168.05865769g/mol
- Monoisotopic Mass: 168.05865769g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 159
- 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: 2.5
- Topological Polar Surface Area: 26.3?2
Benzoic acid, 3-(fluoromethyl)-, methyl ester Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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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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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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