Cas no 61605-45-6 (Benzene, 1-isocyanato-3-propyl-)
61605-45-6 structure
Product Name:Benzene, 1-isocyanato-3-propyl-
CAS No:61605-45-6
MF:C10H11NO
MW:161.200442552567
CID:473073
PubChem ID:12448952
Update Time:2025-04-19
Benzene, 1-isocyanato-3-propyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-isocyanato-3-propyl-
- 1-isocyanato-3-propylbenzene
- 61605-45-6
- DTXSID00498741
- SCHEMBL1357859
-
- Inchi： 1S/C10H11NO/c1-2-4-9-5-3-6-10(7-9)11-8-12/h3,5-7H,2,4H2,1H3
- InChI Key： AAHIFMPIIKLKKX-UHFFFAOYSA-N
- SMILES： O=C=NC1=CC=CC(=C1)CCC
Computed Properties
- Exact Mass: 161.08413
- Monoisotopic Mass: 161.084063974g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 173
- 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: 4.1
- Topological Polar Surface Area: 29.4?2
Experimental Properties
- PSA: 29.43
Benzene, 1-isocyanato-3-propyl- Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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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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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
61605-45-6 (Benzene, 1-isocyanato-3-propyl-) Related Products
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- 69342-47-8(4-Butylphenyl Isocyanate)
- 23138-50-3(1-ethyl-4-isocyanatobenzene)
- 69342-46-7(4-OCTYLPHENYL ISOCYANATE 97)
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- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
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