Cas no 358641-05-1 (Benzene, 1-(1-isocyanato-1-methylethyl)-3-(2-propenyl)-)
358641-05-1 structure
Product Name:Benzene, 1-(1-isocyanato-1-methylethyl)-3-(2-propenyl)-
CAS No:358641-05-1
MF:C13H15NO
MW:201.264303445816
CID:1472611
PubChem ID:54479298
Update Time:2025-04-20
Benzene, 1-(1-isocyanato-1-methylethyl)-3-(2-propenyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-(1-isocyanato-1-methylethyl)-3-(2-propenyl)-
- 1-(2-isocyanatopropan-2-yl)-3-prop-2-enylbenzene
- SCHEMBL811195
- 358641-05-1
- 1-(2-Isocyanatopropan-2-yl)-3-(prop-2-en-1-yl)benzene
- DTXSID60711620
-
- Inchi： 1S/C13H15NO/c1-4-6-11-7-5-8-12(9-11)13(2,3)14-10-15/h4-5,7-9H,1,6H2,2-3H3
- InChI Key： XNVXYKLGDLBMRG-UHFFFAOYSA-N
- SMILES： O=C=NC(C)(C)C1C=CC=C(CC=C)C=1
Computed Properties
- Exact Mass: 201.11545
- Monoisotopic Mass: 201.115364102g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 264
- 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: 4.3
- Topological Polar Surface Area: 29.4?2
Experimental Properties
- PSA: 29.43
Benzene, 1-(1-isocyanato-1-methylethyl)-3-(2-propenyl)- Related Literature
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Xingqun Zheng,Lele Song,Xin Feng,Li Li,Zidong Wei J. Mater. Chem. A, 2020,8, 14145-14151
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