Cas no 105637-86-3 (1,2-Benzenediamine, 4-bromo-5-(phenylethynyl)-)
105637-86-3 structure
Product Name:1,2-Benzenediamine, 4-bromo-5-(phenylethynyl)-
CAS No:105637-86-3
MF:C14H11BrN2
MW:287.154542207718
CID:97421
PubChem ID:71333688
Update Time:2025-04-18
1,2-Benzenediamine, 4-bromo-5-(phenylethynyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Benzenediamine, 4-bromo-5-(phenylethynyl)-
- 4-bromo-5-(2-phenylethynyl)benzene-1,2-diamine
- DTXSID00761902
- 4-Bromo-5-(phenylethynyl)benzene-1,2-diamine
- 105637-86-3
-
- Inchi： 1S/C14H11BrN2/c15-12-9-14(17)13(16)8-11(12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,16-17H2
- InChI Key： CSOYDIHEPVCZOD-UHFFFAOYSA-N
- SMILES： BrC1=CC(=C(C=C1C#CC1C=CC=CC=1)N)N
Computed Properties
- Exact Mass: 286.01063
- Monoisotopic Mass: 286.01056g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 311
- 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: 3.3
- Topological Polar Surface Area: 52?2
Experimental Properties
- PSA: 52.04
- LogP: 4.17570
1,2-Benzenediamine, 4-bromo-5-(phenylethynyl)- Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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