1. Names and Identifiers
- 1.1 Name
- MUSK XYLENE D15
- 1.2 Synonyms
- 1-[1,1-Di(methyl-d3)ethyl-2,2,2-d3]-3,5-di(methyl-d3)-2,4,6-trinitrobenzene; Musk xylene-d15;
- 1.3 CAS No.
- 877119-10-3
- 1.4 CID
- 90477238
- 1.5 Molecular Formula
- C12H15N3O6
- 1.6 Inchi
- InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i1D3,2D3,3D3,4D3,5D3
- 1.7 InChkey
- XMWRWTSZNLOZFN-OEBKJCDYSA-N
- 1.8 Canonical Smiles
- CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-]
- 1.9 Isomers Smiles
- [2H]C([2H])([2H])C1=C(C(=C(C(=C1[N+](=O)[O-])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[N+](=O)[O-])C([2H])([2H])[2H])[N+](=O)[O-]
2. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
3. Computed Properties
- Molecular Weight：312.359g/mol
- Molecular Formula：C12H15N3O6
- Compound Is Canonicalized：True
- Exact Mass：3.8
- XLogP3-AA：312.19023640
- Monoisotopic Mass：312.19023640
- Complexity：416
- Rotatable Bond Count：1
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：6
- Topological Polar Surface Area：138
- Heavy Atom Count：：21
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：15
- Covalently-Bonded Unit Count：1
- CACTVS Substructure Key Fingerprint：AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAEAAAADgiBGAACwIAQQACBAgRAQwCCAAAgAAAgiAAARIoIICKA0NGAIABggAAIyAcQgMAPiAACAAQCAAAQAAQACAQAAAAAAAAAAA==
-
Tel:
Update Time:2019/11/25
-
Tel:
Update Time:2019/11/25
5. Realated Product Infomation
EN
