Cas no 31088-81-0 (Benzene, 1-(1,1-dimethylethyl)-4-(isothiocyanatomethyl)-)
31088-81-0 structure
Product Name:Benzene, 1-(1,1-dimethylethyl)-4-(isothiocyanatomethyl)-
CAS No:31088-81-0
MF:C12H15NS
MW:205.31920170784
CID:293031
PubChem ID:14801041
Update Time:2025-04-19
Benzene, 1-(1,1-dimethylethyl)-4-(isothiocyanatomethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-(1,1-dimethylethyl)-4-(isothiocyanatomethyl)-
- LogP
- 1-tert-butyl-4-(isothiocyanatomethyl)benzene
- 1-tert-Butyl-4-isothiocyanatomethylbenzene
- 4-tert-butylbenzyl isothiocyanate
- 1-(1,1-Dimethylethyl)-4-(isothiocyanatomethyl)benzene
- DTXSID40564196
- 4-t-butylbenzyl isothiocyanate
- 1-tert-Butyl-4-isothiocyanatomethyl-benzene
- 31088-81-0
- SCHEMBL3855689
- A5644
- AJKWITCBFDFVKG-UHFFFAOYSA-N
- 4-tert-butylbenzylisothiocyanate
- 4-t-butylbenzylisothiocyanate
-
- Inchi： 1S/C12H15NS/c1-12(2,3)11-6-4-10(5-7-11)8-13-9-14/h4-7H,8H2,1-3H3
- InChI Key： AJKWITCBFDFVKG-UHFFFAOYSA-N
- SMILES： S=C=NCC1C=CC(=CC=1)C(C)(C)C
Computed Properties
- Exact Mass: 205.09265
- Monoisotopic Mass: 205.09252066g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 215
- 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: 4.8
- Topological Polar Surface Area: 44.4?2
Experimental Properties
- Density: 0.96
- Boiling Point: 296.2°C at 760 mmHg
- Flash Point: 137.1°C
- Refractive Index: 1.527
- PSA: 12.36
Benzene, 1-(1,1-dimethylethyl)-4-(isothiocyanatomethyl)- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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