Cas no 178444-92-3 (Benzoic acid,4-amino-2,5-difluoro-3-methyl-)
178444-92-3 structure
Product Name:Benzoic acid,4-amino-2,5-difluoro-3-methyl-
CAS No:178444-92-3
MF:C8H7F2NO2
MW:187.143489122391
CID:112885
PubChem ID:21220450
Update Time:2025-04-18
Benzoic acid,4-amino-2,5-difluoro-3-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-amino-2,5-difluoro-3-methyl-
- Benzoic acid, 4-amino-2,5-difluoro-3-methyl- (9CI)
- 4-amino-2,5-difluoro-3-methylbenzoicacid
- SCHEMBL2080319
- TVQZQYSBVDCWFT-UHFFFAOYSA-N
- 4-amino-2,5-difluoro-3-methylbenzoic acid
- 178444-92-3
-
- Inchi： 1S/C8H7F2NO2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,11H2,1H3,(H,12,13)
- InChI Key： TVQZQYSBVDCWFT-UHFFFAOYSA-N
- SMILES： FC1=C(C(=O)O)C=C(C(=C1C)N)F
Computed Properties
- Exact Mass: 187.04451
- Monoisotopic Mass: 187.044
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 212
- 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
- Topological Polar Surface Area: 63.3A^2
- XLogP3: 1.3
Experimental Properties
- PSA: 63.32
Benzoic acid,4-amino-2,5-difluoro-3-methyl- Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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