Cas no 5333-09-5 (2-bromo-4-methyl-1,3,5-trinitrobenzene)
5333-09-5 structure
Product Name:2-bromo-4-methyl-1,3,5-trinitrobenzene
CAS No:5333-09-5
MF:C7H4BrN3O6
MW:306.027160644531
CID:1582212
PubChem ID:219376
Update Time:2025-04-21
2-bromo-4-methyl-1,3,5-trinitrobenzene Chemical and Physical Properties
Names and Identifiers
-
- 2-bromo-4-methyl-1,3,5-trinitrobenzene
- AC1L56NC
- AC1Q5AGM
- NSC596
- MLS002637525
- 3-bromo-2,4,6-trinitro-toluene
- 3-Brom-2,4,6-trinitro-toluol
- HMS3094P15
- 3-BROMO-2,6-TRINITROTOLUENE
- CTK4J7616
- 3-BROMO-2,6-TRINITROTOLUENE;HMS3094P15;3-Brom-2,4,6-trinitro-toluol;3-bromo-2,4,6-trinitro-toluene;
- SMR001547061
- STL371281
- NSC-596
- AKOS016344914
- CHEMBL1712947
- DTXSID70277060
- 5333-09-5
- 3-BROMO-2,4,6-TRINITROTOLUENE
-
- Inchi： 1S/C7H4BrN3O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,1H3
- InChI Key： IKHFDQSVNNIGEN-UHFFFAOYSA-N
- SMILES： BrC1=C(C=C(C(C)=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Computed Properties
- Exact Mass: 304.92800
- Monoisotopic Mass: 304.928
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 17
- Rotatable Bond Count: 0
- Complexity: 347
- 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: 2.5
- Topological Polar Surface Area: 138?2
Experimental Properties
- Density: 1.944
- Boiling Point: 319.1°C at 760 mmHg
- Flash Point: 146.8°C
- Refractive Index: 1.664
- PSA: 137.46000
- LogP: 4.05170
2-bromo-4-methyl-1,3,5-trinitrobenzene Related Literature
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
-
Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
-
Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
-
Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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