Cas no 254745-36-3 (Benzonitrile, 4-bromo-3-propyl-)
254745-36-3 structure
Product Name:Benzonitrile, 4-bromo-3-propyl-
CAS No:254745-36-3
MF:C10H10BrN
MW:224.097101688385
CID:1422973
PubChem ID:22574622
Update Time:2025-04-20
Benzonitrile, 4-bromo-3-propyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzonitrile, 4-bromo-3-propyl-
- 254745-36-3
- 4-bromo-3-propylbenzonitrile
- DB-205864
- SCHEMBL4773225
-
- Inchi： 1S/C10H10BrN/c1-2-3-9-6-8(7-12)4-5-10(9)11/h4-6H,2-3H2,1H3
- InChI Key： UIKWKQQISREUPS-UHFFFAOYSA-N
- SMILES： BrC1=CC=C(C#N)C=C1CCC
Computed Properties
- Exact Mass: 222.9997
- Monoisotopic Mass: 222.99966g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 182
- 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: 3.7
- Topological Polar Surface Area: 23.8?2
Experimental Properties
- PSA: 23.79
Benzonitrile, 4-bromo-3-propyl- Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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