Cas no 53413-68-6 (1,3-Benzodioxole, 5-(bromomethyl)-6-nitro-)
53413-68-6 structure
Product Name:1,3-Benzodioxole, 5-(bromomethyl)-6-nitro-
CAS No:53413-68-6
MF:C8H6BrNO4
MW:260.041541576386
CID:1582628
PubChem ID:85834743
Update Time:2025-04-21
1,3-Benzodioxole, 5-(bromomethyl)-6-nitro- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole, 5-(bromomethyl)-6-nitro-
- 5-(bromomethyl)-6-nitrobenzo[d][1,3]dioxole
- DTXSID201274898
- 53413-68-6
- 5-(bromomethyl)-6-nitro-benzo[1,3]dioxole
- 5-(bromomethyl)-6-nitro-1,3-benzodioxole
-
- MDL： MFCD09745273
- Inchi： 1S/C8H6BrNO4/c9-3-5-1-7-8(14-4-13-7)2-6(5)10(11)12/h1-2H,3-4H2
- InChI Key： JPMUETBCASLXSE-UHFFFAOYSA-N
- SMILES： BrCC1=CC2=C(C=C1[N+](=O)[O-])OCO2
Computed Properties
- Exact Mass: 258.94798
- Monoisotopic Mass: 258.94802g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 232
- 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: 2.1
- Topological Polar Surface Area: 64.3?2
Experimental Properties
- PSA: 61.6
1,3-Benzodioxole, 5-(bromomethyl)-6-nitro- Related Literature
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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