2H-1,4-Benzoxazin-3(4H)-one,4-methyl-
Basic information
- CAS
21744-84-3- Standard SMILES
CN1C(=O)COc2ccccc21- InChIKey
DBJMEBUKQVZWMD-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 2H-1,4-Benzoxazin-3(4H)-one,4-methyl-
- IUPAC
- 4-methyl-1,4-benzoxazin-3-one
- English name
- 4-Methyl-2H-1,4-benzoxazin-3(4H)-one
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
21744-84-34-Methyl-2H-1,4-benzoxazin-3(4H)-oneDTXSID301761412H-1,4-Benzoxazin-3(4H)-one,4-methyl-RefChem:484117DTXCID5098632627-846-94-Methyl-2H-1,4-Benzoxazin-3-one4-methyl-1,4-benzoxazin-3-oneMFCD006013654-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one4-methyl-4H-benzo[1,4]oxazin-3-one
Show more names
4-Methyl-2H<BUTTPARK 148\07-414-METHYLBENZO[B]MORPHOLIN-3-ONE4-(N-METHYL)-1,4-BENZOXAZINE-3-ONE2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-4-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, 98 %
4-Methyl-2H-1,4-benzoxazin-3-(4H)-oneAKOS002131714CS-0151117EU-00299924-Methyl-2H-1,4-benzoxazin-3(4H)-one, 98%AG-996/015890224-methyl-2H-benzo[e]1,4-oxazaperhydroin-3-one4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
Database identifiers
- CAS
21744-84-3- PubChem CID
- 89032
- DTXSID
DTXSID30176141- EC Number
- 627-846-9
- Nikkaji
- J83.093C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 57 · 57-60 °C (lit.)
- Boiling point
- 369.5 · 369.5±31.0 °C(Predicted)
- Density
- 1.209 · 1.209±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1.49 · 1.49±0.20(Predicted)
- Appearance
- Light brown to brown Solid
- InChI
- 1S/C9H9NO2/c1-10-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3
- InChIKey
- DBJMEBUKQVZWMD-UHFFFAOYSA-N
- SMILES
- CN1C(=O)COc2ccccc12
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-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.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2934999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Methyl-2H-1,4-benzoxazin-3(4H)-one may be used in the preparation of N-methyl benzomorpholine.
General Description4-Methyl-2H-1,4-benzoxazin-3(4H)-one is a heterocyclic building block. Its C-formylation in the presence of 1,1-dichloromethyl methyl ether under Friedel-Crafts reaction conditions has been reported.
Related reactions
14 records
Compound notes
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