Basic information
- Standard SMILES
CC1OCC(Br)([N+](=O)[O-])CO1- InChIKey
VFBSFSGHILWWIJ-UHFFFAOYSA-N- Molecular formula
- C5H8BrNO4
- Average molar mass
- 226.03 g/mol
- Monoisotopic mass
- 224.96366984
Overview
structure
Names & identifiers
- Preferred name
- Nibroxane
- IUPAC
- 5-bromo-2-methyl-5-nitro-1,3-dioxane
- English name
- nibroxane
- Molecular formula
- C5H8BrNO4
- Molecular weight
- 226.03
Names & synonyms
NIBROXANE53983-00-95-Bromo-2-methyl-5-nitro-1,3-dioxaneCompound 85287NibroxanoNibroxanumCOMPOUND-852871,3-Dioxane, 5-bromo-2-methyl-5-nitro-5-Bromo-2-methyl-5-nitro-m-dioxaneU611CGM1FWNSC-290304DTXSID4042202
Show more names
Nsc290304
5-bromo-2-methyl-5-nitro-3-dioxaneRefChem:927703DTXCID2022202258-898-7Caswell No. 116AANibroxane [USAN:INN]Nibroxanum [INN-Latin]Nibroxano [INN-Spanish]
Database identifiers
- CAS
53983-00-9- PubChem CID
- 40955
- DTXSID
DTXSID4042202- ChEMBL
CHEMBL2105156- UNII
- U611CGM1FW
- EC Number
- 258-898-7
- Nikkaji
- J12.665I
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 72 °C · 72°C
- Boiling point
- 280.3 · 280.3±40.0 °C(Predicted)
- Density
- 1.8903 · 1.8903 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- Water Solubility
- 6.093 g/L · 6.093g/L(25 ºC)
- FDA UNII
- 611 CGM1FW · U611CGM1FW
- EPA Substance Registry System
- Nibroxane (53983-00-9)
Chemistry & industry
Applications
UsesAntimicrobial (topical).
Suppliers3 total
Alfa Chemistry+1-5166625404 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
1 records
Linked notes
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