Cas no 110127-09-8 (Benzonitrile, 6-amino-3-bromo-2-methyl-)
110127-09-8 structure
Product Name:Benzonitrile, 6-amino-3-bromo-2-methyl-
CAS No:110127-09-8
MF:C8H7BrN2
MW:211.058580636978
CID:1190446
PubChem ID:22465737
Update Time:2025-04-20
Benzonitrile, 6-amino-3-bromo-2-methyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 6-amino-3-bromo-2-methyl-
- 2-amino-5-bromo-6-methylbenzonitrile
- NFJSIWUQYGVKTE-UHFFFAOYSA-N
- 6-AMINO-3-BROMO-2-METHYLBENZONITRILE
- 110127-09-8
- SCHEMBL6379593
- AN-584/43522533
-
- Inchi： 1S/C8H7BrN2/c1-5-6(4-10)8(11)3-2-7(5)9/h2-3H,11H2,1H3
- InChI Key： NFJSIWUQYGVKTE-UHFFFAOYSA-N
- SMILES： BrC1=CC=C(C(C#N)=C1C)N
Computed Properties
- Exact Mass: 209.97931
- Monoisotopic Mass: 209.97926g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 0
- Complexity: 184
- 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: 2.6
- Topological Polar Surface Area: 49.8?2
Experimental Properties
- PSA: 49.81
Benzonitrile, 6-amino-3-bromo-2-methyl- Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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