Cas no 178444-97-8 (Benzoic acid,4-amino-2,5-difluoro-3-(hydroxymethyl)-)
178444-97-8 structure
Product Name:Benzoic acid,4-amino-2,5-difluoro-3-(hydroxymethyl)-
CAS No:178444-97-8
MF:C8H7F2NO3
MW:203.142889261246
CID:112886
PubChem ID:21220293
Update Time:2025-04-18
Benzoic acid,4-amino-2,5-difluoro-3-(hydroxymethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-amino-2,5-difluoro-3-(hydroxymethyl)-
- Benzoic acid, 4-amino-2,5-difluoro-3-(hydroxymethyl)- (9CI)
- 4-amino-2,5-difluoro-3-(hydroxymethyl)benzoic acid
- SCHEMBL7006447
- 178444-97-8
-
- Inchi： 1S/C8H7F2NO3/c9-5-1-3(8(13)14)6(10)4(2-12)7(5)11/h1,12H,2,11H2,(H,13,14)
- InChI Key： JSYPSCPWCXLLMW-UHFFFAOYSA-N
- SMILES： FC1=C(C(=O)O)C=C(C(=C1CO)N)F
Computed Properties
- Exact Mass: 203.03941
- Monoisotopic Mass: 203.039
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 227
- 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: 83.6A^2
- XLogP3: 0.6
Experimental Properties
- PSA: 83.55
Benzoic acid,4-amino-2,5-difluoro-3-(hydroxymethyl)- Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
178444-97-8 (Benzoic acid,4-amino-2,5-difluoro-3-(hydroxymethyl)-) Related Products
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