Cas no 387358-50-1 (Benzoic acid,2-amino-6-(trifluoromethyl)-, hydrate (1:3))
387358-50-1 structure
Product Name:Benzoic acid,2-amino-6-(trifluoromethyl)-, hydrate (1:3)
CAS No:387358-50-1
MF:C8H12F3NO5
MW:259.179793357849
CID:298743
Update Time:2024-01-27
Benzoic acid,2-amino-6-(trifluoromethyl)-, hydrate (1:3) Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid,2-amino-6-(trifluoromethyl)-, hydrate (1:3)
- 2-AMINO-6-(TRIFLUOROMETHYL)BENZOIC ACID, TRIHYDRATE
- 2-AMINO-6-(TRIFLUOROMETHYL)BENZOIC ACID, TRIHYDRATE MIN.
- 6-(TRIFLUOROMETHYL)ANTHRANILIC ACID, TRIHYDRATE
- 2-AMINO-6-(TRIFLUOROMETHYL)BENZOIC ACID, TRIHYDRATE, 98% MIN.
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- Inchi： 1S/C8H6F3NO2.3H2O/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14;;;/h1-3H,12H2,(H,13,14);3*1H2
- InChI Key： QAVGYOHTBFZWFP-UHFFFAOYSA-N
- SMILES： C1(C(=O)O)C(N)=CC=CC=1C(F)(F)F.O.O.O
Computed Properties
- Exact Mass: 259.06700
- Monoisotopic Mass: 259.067
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 229
- Covalently-Bonded Unit Count: 4
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 66.3A^2
Experimental Properties
- PSA: 91.01000
- LogP: 2.37410
Benzoic acid,2-amino-6-(trifluoromethyl)-, hydrate (1:3) Related Literature
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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