Basic information
- CAS
2039-49-8- Standard SMILES
c1ccc(-c2cc(-c3ccccc3)on2)cc1- InChIKey
HECRDSFKLUVCAY-UHFFFAOYSA-N- Molecular formula
- C15H11NO
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.08406397
Names & identifiers
- Preferred name
- 3,5-Diphenylisoxazole
- IUPAC
- 3,5-diphenyl-1,2-oxazole
- English name
- 3,5-diphenyloxazole
- Molecular formula
- C15H11NO
- Molecular weight
- 221.25
Names & synonyms
3,5-DiphenylisoxazoleRefChem:487089633-848-02039-49-83,5-Diphenyl-1,2-oxazoleIsoxazole, 3,5-diphenyl-3,5-Diphenyl-isoxazoleNSC55653,2-oxazoleMaybridge1_0020533,5-DIPHENYLOXAZOLECBDivE_000727
Show more names
MLS000710535SCHEMBL715959SCHEMBL715960I+/-,I(3)-DiphenylisoxazolSCHEMBL1421260SCHEMBL2092874CHEMBL1374535HECRDSFKLUVCAY-UHFFFAOYSA-
Database identifiers
- CAS
2039-49-8- PubChem CID
- 137292
- DTXSID
DTXSID30174324- ChEMBL
CHEMBL1374535- EC Number
- 633-848-0
- Nikkaji
- J45.644F
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 231
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Solubility<0.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 140 °C · 140 °C
- Boiling point
- 396.6 · 396.6±11.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- -3.23 · -3.23±0.10(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 413 · H413-H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H413-H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
无锡丽恒昇生物医药科技有限公司15250805028 15250805028 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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