Cas no 109310-54-5 (Benzene,2-isocyanato-4-methyl-1-(1-methylethyl)-)
109310-54-5 structure
Product Name:Benzene,2-isocyanato-4-methyl-1-(1-methylethyl)-
CAS No:109310-54-5
MF:C11H13NO
MW:175.227022886276
CID:128365
PubChem ID:45096661
Update Time:2025-04-18
Benzene,2-isocyanato-4-methyl-1-(1-methylethyl)- Chemical and Physical Properties
Names and Identifiers
-
- Benzene,2-isocyanato-4-methyl-1-(1-methylethyl)-
- Isocyanicacid, thymyl ester (6CI)
- 2-isocyanato-4-methyl-1-propan-2-ylbenzene
- Benzene, 2-isocyanato-4-methyl-1-(1-methylethyl)- (9CI)
- 109310-54-5
- DTXSID70667503
- 2-Isocyanato-4-methyl-1-(propan-2-yl)benzene
-
- Inchi： 1S/C11H13NO/c1-8(2)10-5-4-9(3)6-11(10)12-7-13/h4-6,8H,1-3H3
- InChI Key： UCFWLNZPKSNEDV-UHFFFAOYSA-N
- SMILES： O=C=NC1C=C(C)C=CC=1C(C)C
Computed Properties
- Exact Mass: 175.09979
- Monoisotopic Mass: 175.1
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 206
- 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: 4.5
- Topological Polar Surface Area: 29.4A^2
Experimental Properties
- PSA: 29.43
- LogP: 3.08570
Benzene,2-isocyanato-4-methyl-1-(1-methylethyl)- Related Literature
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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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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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
109310-54-5 (Benzene,2-isocyanato-4-methyl-1-(1-methylethyl)-) Related Products
- 28178-42-9(2,6-Diisopropylphenyl isocyanate)
- 56309-56-9(2-isopropylphenyl isocyanate)
- 75746-71-3(2-Ethyl-6-methylphenyl isocyanate)
- 20458-99-5(1,3-diethyl-2-isocyanatobenzene)
- 40411-25-4(1-ethyl-2-isocyanatobenzene)
- 102561-43-3(2-isopropyl-6-methylphenyl isocyanate)
- 102561-41-1(Benzene,1-ethyl-2-isocyanato-3-(1-methylethyl)-)
- 480438-99-1(2 5-DI-TERT-BUTYLPHENYL ISOCYANATE 97)
- 480439-17-6(2-SEC-BUTYLPHENYL ISOCYANATE 97)
- 56309-60-5(2-(tert-Butyl)phenyl isocyanate)
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