5-Bromo-3-phenyl-2,1-benzisoxazole
Basic information
- CAS
885-34-7- Standard SMILES
Brc1ccc2noc(-c3ccccc3)c2c1- InChIKey
HKEVIXPPTCEYEW-UHFFFAOYSA-N- Molecular formula
- C13H8BrNO
- Average molar mass
- 274.11 g/mol
- Monoisotopic mass
- 272.97893
Names & identifiers
- Preferred name
- 5-Bromo-3-phenyl-2,1-benzisoxazole
- IUPAC
- 5-bromo-3-phenyl-2,1-benzoxazole
- English name
- AIDS-130347
- Molecular formula
- C13H8BrNO
- Molecular weight
- 274.11
Names & synonyms
885-34-75-Bromo-3-phenyl-2,1-benzisoxazole5-bromo-3-phenylbenzo[c]isoxazole5-bromo-3-phenyl-2,1-benzoxazole2,1-Benzisoxazole, 5-bromo-3-phenyl-NSC405895292AUJ3WRQNSC-4058953-Phenyl-5-bromo-2,1-benzisoxazoleNSC 405895UNII-292AUJ3WRQTimTec1_001909
Show more names
SCHEMBL4019162DTXSID102370825-BROMO-3-PHENYLANTHRANILHMS1539G17AIDS-1303475-Brom-3-phenyl-2,1-benzisoxazol5-bromo-3-phenyl-benzo[c]isooxazoleSTK699958
Database identifiers
- CAS
885-34-7- PubChem CID
- 347290
- DTXSID
DTXSID10237082- UNII
- 292AUJ3WRQ
- Nikkaji
- J326.008I
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 112 · 112-114 °C(Solv: methanol (67-56-1))
- Boiling point
- 414.9 · 414.9±25.0 °C(Predicted)
- Density
- 1.514 · 1.514±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- -5.09 · -5.09±0.30(Predicted)
- Appearance
- Light yellow to yellow Solid
- FDA UNII
- 292 AUJ3WRQ · 292AUJ3WRQ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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