Cas no 68527-72-0 (2-tert-butylbenzonitrile)
2-tert-butylbenzonitrile structure
Product Name:2-tert-butylbenzonitrile
CAS No:68527-72-0
MF:C11H13N
MW:159.227622747421
CID:1116018
PubChem ID:110468
Update Time:2025-04-20
2-tert-butylbenzonitrile Chemical and Physical Properties
Names and Identifiers
-
- 2-tert-butylbenzonitrile
- 2-(1,1-Dimethylethyl)benzonitrile
- 2-(1,1-dimethylethyl)-Benzonitrile
- benzonitrile, 2-(1,1-dimethylethyl)-
- o-tert-Butylbenzonitrile
- DTXSID6071615
- 68527-72-0
- CS-0377847
- 2-(tert-butyl)benzonitrile
- AKOS017515255
- SCHEMBL179312
- RIDOCOLYIBIAKM-UHFFFAOYSA-N
-
- Inchi： 1S/C11H13N/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-7H,1-3H3
- InChI Key： RIDOCOLYIBIAKM-UHFFFAOYSA-N
- SMILES： N#CC1C=CC=CC=1C(C)(C)C
Computed Properties
- Exact Mass: 159.10489
- Monoisotopic Mass: 159.104799
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 191
- 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: 3.5
- Topological Polar Surface Area: 23.8
Experimental Properties
- Density: 0.95
- Boiling Point: 251.3°C at 760 mmHg
- Flash Point: 105.8°C
- Refractive Index: 1.512
- PSA: 23.79
2-tert-butylbenzonitrile Related Literature
-
Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
-
Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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