2-methyl-2H-1,4-benzoxazin-3(4H)-one
Basic information
- CAS
21744-83-2- Standard SMILES
CC1Oc2ccccc2NC1=O- InChIKey
PILVMCZSXIINLV-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 2-methyl-2H-1,4-benzoxazin-3(4H)-one
- IUPAC
- 2-methyl-4H-1,4-benzoxazin-3-one
- English name
- 2-Methyl-[1,4] Benzoxazin-3(4H)-one
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
2-methyl-2H-1,4-benzoxazin-3(4H)-oneDTXSID40306795RefChem:475250DTXCID10257922812-593-021744-83-22-Methyl-2H-benzo[b][1,4]oxazin-3(4H)-one2-methyl-4H-1,4-benzoxazin-3-one2-Methyl-[1,4] Benzoxazin-3(4H)-one2-Methyl-1,4-benzoxazin-3-oneMFCD041419262-methyl-1,4-benzoxazin-3-(4h)-one
Show more names
2-Methyl-4H-benzo[1,4]oxazin-3-one2-Methyl-2H-1,4-benzoxazin-3(4H)-one,97%JRH-09901, 2-Methyl-2H-benzo[b][1,4]oxazin-3(4H)-one, 97%
CHEMBL2407990NSC1798042-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one2H-1,4-Benzoxazin-3(4H)-one, 2-methyl-BAS 07153752SCHEMBL1450577SCHEMBL1451021SCHEMBL1451023
Database identifiers
- CAS
21744-83-2- PubChem CID
- 301730
- DTXSID
DTXSID40306795- ChEMBL
CHEMBL2407990- EC Number
- 812-593-0
- Nikkaji
- J848.682D
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 143 · 143-144 °C
- Boiling point
- 330.6 · 330.6±31.0 °C(Predicted)
- Density
- 1.166 · 1.166±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 12.92 · 12.92±0.40(Predicted)
- color
- dark brown
- InChI
- 1S/C9H9NO2/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)
- InChIKey
- PILVMCZSXIINLV-UHFFFAOYSA-N
- SMILES
- O=C1NC(C=CC=C2)=C2OC1C
- CAS DataBase Reference
- 21744 · 21744-83-2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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 2 reports by companies from 2 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
- wgk
- WGK 3
- hs_code
- 2914390090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
5 records
Compound notes
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