Basic information
- CAS
7653-60-3- Standard SMILES
Cc1nc2ccccc2oc1=O- InChIKey
PEEMVDRTQBESEN-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767847
Names & identifiers
- Preferred name
- 3-Methyl-1,4-benzoxazin-2-one
- IUPAC
- 3-methyl-1,4-benzoxazin-2-one
- English name
- 3-Methyl-2H-1,4-benzoxazin-2-one
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
7653-60-33-methyl-1,4-benzoxazin-2-one2H-1,4-BENZOXAZIN-2-ONE, 3-METHYL-DTXSID20227338RefChem:1068162DTXCID201498293-Methyl-2H-1,4-benzoxazin-2-one3-Methyl-2H-benzo[b][1,4]oxazin-2-oneBRN 1073158CHEMBL1552794SCHEMBL175368843-methylbenz[b][1,4]oxazin-2-one
Show more names
AB09692NCGC00161162-0110.14272/PEEMVDRTQBESEN-UHFFFAOYSA-N10.14272/PEEMVDRTQBESEN-UHFFFAOYSA-N.1doi:10.14272/PEEMVDRTQBESEN-UHFFFAOYSA-Ndoi:10.14272/PEEMVDRTQBESEN-UHFFFAOYSA-N.1
Database identifiers
- CAS
7653-60-3- PubChem CID
- 24302
- DTXSID
DTXSID20227338- ChEMBL
CHEMBL1552794- Nikkaji
- J67.851A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 98 · 98-99 °C(Solv: methanol (67-56-1))
- Boiling point
- 283.5 · 283.5±23.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 2 · 2.00±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
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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