Basic information
- CAS
1231243-94-9- Standard SMILES
BrCCc1cc(-c2ccccc2Br)no1- InChIKey
RWCZTOUMVRRGSE-UHFFFAOYSA-N- Molecular formula
- C11H9Br2NO
- Average molar mass
- 331 g/mol
- Monoisotopic mass
- 328.90509
Names & identifiers
- Preferred name
- 5-(2-Bromo-ethyl)-3-(2-bromophenyl)-isoxazole
- IUPAC
- 5-(2-bromoethyl)-3-(2-bromophenyl)-1,2-oxazole
- English name
- 5-(2-Bromo-ethyl)-3-(2-bromophenyl)-isoxazole
- Molecular formula
- C11H9Br2NO
- Molecular weight
- 331
Names & synonyms
1231243-94-95-(2-Bromo-ethyl)-3-(2-bromophenyl)-isoxazole5-(2-bromoethyl)-3-(2-bromophenyl)-1,2-oxazole5-(2-bromoethyl)-3-(2-bromophenyl)isoxazoleDB-219076Isoxazole, 5-(2-bromoethyl)-3-(2-bromophenyl)-
Database identifiers
- CAS
1231243-94-9- PubChem CID
- 126842364
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 386.4 · 386.4±32.0 °C(Predicted)
- Density
- 1.715 · 1.715±0.06 g/cm3(Predicted)
- pka
- -3.65 · -3.65±0.50(Predicted)
Chemistry & industry
Suppliers3 total
Suzhou Victorypharm Co.,Ltd.+86-13916956214 · [email protected]
苏州维塔力生物医药有限公司512-68242903 13916956214 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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