3-Bromo-5-phenyl-1,2-oxazole
Basic information
- CAS
10557-74-1- Standard SMILES
Brc1cc(-c2ccccc2)on1- InChIKey
SMWZGZIZOHNWBH-UHFFFAOYSA-N- Molecular formula
- C9H6BrNO
- Average molar mass
- 224.05 g/mol
- Monoisotopic mass
- 222.96328
Names & identifiers
- Preferred name
- 3-Bromo-5-phenyl-1,2-oxazole
- IUPAC
- 3-bromo-5-phenyl-1,2-oxazole
- English name
- 3-Bromo-5-phenyl-isoxazole
- Molecular formula
- C9H6BrNO
- Molecular weight
- 224.05
Names & synonyms
3-bromo-5-phenyl-1,2-oxazoleDTXSID90315670RefChem:498986DTXCID30266793877-395-910557-74-13-bromo-5-phenylisoxazole3-BROMO-5-PHENYL-ISOXAZOLEMFCD04035588NSC295878Isoxazole, 3-bromo-5-phenyl-CHEMBL3277003
Show more names
Isoxazole,3-bromo-5-phenyl-
SCHEMBL10341983AKOS015951476NSC-295878SB30415BS-25519EN300-333658
Database identifiers
- CAS
10557-74-1- PubChem CID
- 326079
- DTXSID
DTXSID90315670- ChEMBL
CHEMBL3277003- EC Number
- 877-395-9
- Nikkaji
- J3.368.651J
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 72 · 72-73℃
- Boiling point
- 120 · 120-121 °C(Press: 1 Torr)
- Density
- 1.524 · 1.524±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 2 · 2-8°C
- pka
- -6.62 · -6.62±0.28(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H302-H319-H332-H312
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H302-H319-H332-H312
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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