2-Methylbenzoxazole
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Basic information
- CAS
95-21-6- Standard SMILES
Cc1nc2ccccc2o1- InChIKey
DQSHFKPKFISSNM-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
2-methylbenzoxazole is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has a role as a flavouring agent and a fluorochrome. It derives from a hydride of a 1,3-benzoxazole.
Names & identifiers
- Preferred name
- 2-Methylbenzoxazole
- IUPAC
- 2-methyl-1,3-benzoxazole
- English name
- 2-Methylbenzoxazole
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
2-Methylbenzoxazole95-21-62-Methyl-1,3-benzoxazole2-MethylbenzoxazolBENZOXAZOLE, 2-METHYL-2-Methyl-4,5-benzo-oxazoleNSC-3824Z0P021V3TICHEBI:51603DTXSID50870432RefChem:475977DTXCID90818156
Show more names
TABAXOLusafek-982methyl benzoxoleMETHYLBENZOXAZOLE
202-399-92-Methylbenzo[d]oxazole2-methyl-benzoxazoleBenzoxazole, methyl-2-Methyl-4,5-benzoxazoleUSAF EK-9822-methyl-benzooxazoleMFCD00005771
Database identifiers
- CAS
95-21-6- PubChem CID
- 7225
- DTXSID
DTXSID50870432- ChEBI
CHEBI:51603- UNII
- Z0P021V3TI
- EC Number
- 202-399-9
- Nikkaji
- J36.854G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Methylbenzoxazole) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.109-1.115
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
Soluble (in ethanol)
Boiling Point199 °C
Melting Point9.5 °C
Refractive Index1.544-1.550
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
H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 135 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoxazole, 2-methyl-
2-Methylbenzoxazole: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoxazole, 2-methyl-: Human health tier I assessment
Hazards SummaryA severe skin and eye irritant; Oral LD40 (mouse) = 1,100 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See 2-Mercaptobenzoxazole.
Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM4850000
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as flavoring agent; [JECFA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzoxazole, 2-methyl-: ACTIVE
Applications
Uses2-Methylbenzoxazole has been used in synthesis of bis-styryl dyes. It is also used in medicine and for the synthesis of other organic compounds.
Upstream & downstream products
Upstream raw materials
Related reactions
151 records
Compound notes
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