Cas no 37681-05-3 (3-Benzofuranacetonitrile, 2-propyl-)
37681-05-3 structure
Product Name:3-Benzofuranacetonitrile, 2-propyl-
CAS No:37681-05-3
MF:C13H13NO
MW:199.248423337936
CID:1485362
PubChem ID:12360094
Update Time:2025-04-21
3-Benzofuranacetonitrile, 2-propyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Benzofuranacetonitrile, 2-propyl-
- 2-(2-propyl-3H-1-benzofuran-2-yl)acetonitrile
- 2-(2-Propylbenzofuran-3-yl)acetonitrile
- 37681-05-3
-
- Inchi： 1S/C13H13NO/c1-2-5-12-11(8-9-14)10-6-3-4-7-13(10)15-12/h3-4,6-7H,2,5,8H2,1H3
- InChI Key： JIXUFEVPSOPKGG-UHFFFAOYSA-N
- SMILES： O1C2C=CC=CC=2C(CC#N)=C1CCC
Computed Properties
- Exact Mass: 201.11545
- Monoisotopic Mass: 199.099714038g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 255
- 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: 3.2
- Topological Polar Surface Area: 36.9?2
Experimental Properties
- PSA: 33.02
3-Benzofuranacetonitrile, 2-propyl- Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
-
Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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