2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one
Basic information
- CAS
40728-74-3- Standard SMILES
COc1cc(-c2nc3ccccc3c(=O)o2)cc(OC)c1OC- InChIKey
ZNQZIMHWABGZNW-UHFFFAOYSA-N- Molecular formula
- C17H15NO5
- Average molar mass
- 313.3 g/mol
- Monoisotopic mass
- 313.09502258
Names & identifiers
- Preferred name
- 2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one
- IUPAC
- 2-(3,4,5-trimethoxyphenyl)-3,1-benzoxazin-4-one
- English name
- 2-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one
- Molecular formula
- C17H15NO5
- Molecular weight
- 313.3
Names & synonyms
40728-74-32-(3,4,5-trimethoxyphenyl)-4h-3,1-benzoxazin-4-oneDTXSID90961151RefChem:454554DTXCID101388985653-852-69-(3,4,5-trimethoxyphenyl)-8-oxa-10-azabicyclo[4.4.0]deca-1,3,5,9-tetraen-7-oneNSC1590702-(3,4,5-trimethoxyphenyl)-4H-benzo[d][1,3]oxazin-4-oneSCHEMBL9144182-(3,4,5-trimethoxyphenyl)-3,1-benzoxazin-4-oneBDBM222131
Show more names
4H-3,1-Benzoxazin-4-one, 2-(3,4,5-trimethoxyphenyl)-
AKOS000809495CCG-307870NSC-159070ST50073106Z569768282-(3,4,5-trimethoxyphenyl)benzo[d]1,3-oxazin-4-oneF1477-00412-(3,4,5-Trimethoxyphenyl)-4H-3,1-benzoxazin-4-one (21)
Database identifiers
- CAS
40728-74-3- PubChem CID
- 292880
- DTXSID
DTXSID90961151- EC Number
- 653-852-6
- Nikkaji
- J454.404H
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 452
Physicochemical properties
- Melting point
- 189 °C · 189 °C(Solv: ethanol (64-17-5))
- Boiling point
- 442.3 · 442.3±45.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 1.89 · 1.89±0.20(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · 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, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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