Cas no 857370-87-7 (4-Carboxybenzylamine Monohydrate)
857370-87-7 structure
Product Name:4-Carboxybenzylamine Monohydrate
CAS No:857370-87-7
MF:C8H11NO3
MW:169.177842378616
CID:3164987
PubChem ID:45358338
Update Time:2025-04-21
4-Carboxybenzylamine Monohydrate Chemical and Physical Properties
Names and Identifiers
-
- 4-Carboxybenzylamine Monohydrate
- 4-(Aminomethyl)benzoic acid hydrate
- 857370-87-7
- AKOS015964941
-
- Inchi： 1S/C8H9NO2.H2O/c9-5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H2
- InChI Key： NNYVQZJIWLFYLM-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(=CC=1)CN)=O.O
Computed Properties
- Exact Mass: 169.07389321Da
- Monoisotopic Mass: 169.07389321Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 139
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 64.3?2
4-Carboxybenzylamine Monohydrate Related Literature
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Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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