Cas no 2154-55-4 (1,2,3,4,5-Pentadeuterio-6-(dideuteriomethyl)benzene)
2154-55-4 structure
Product Name:1,2,3,4,5-Pentadeuterio-6-(dideuteriomethyl)benzene
1,2,3,4,5-Pentadeuterio-6-(dideuteriomethyl)benzene Chemical and Physical Properties
Names and Identifiers
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- benzyl-d7 radical
- 1,2,3,4,5-pentadeuterio-6-(dideuteriomethyl)benzene
- toluene-d7
- 1-(~2~H_2_)Methyl(~2~H_5_)benzene
- 1,2,3,4,5-Pentadeuterio-6-(dideuteriomethyl)benzene
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- Inchi： 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D2,2D,3D,4D,5D,6D
- InChI Key： YXFVVABEGXRONW-QMUWOJKRSA-N
- SMILES： C1(C([2H])[2H])C([2H])=C([2H])C([2H])=C([2H])C=1[2H]
Computed Properties
- Exact Mass: 99.107
- Monoisotopic Mass: 99.107
- Isotope Atom Count: 7
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Heavy Atom Count: 7
- Rotatable Bond Count: 0
- Complexity: 42
- 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: 2.7
- Topological Polar Surface Area: 0
Experimental Properties
- Density: 0.938
- Boiling Point: 110.6°C at 760 mmHg
- Flash Point: 10°C
- Refractive Index: 1.499
1,2,3,4,5-Pentadeuterio-6-(dideuteriomethyl)benzene Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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