2-Methylbenzoxazole (HCID 7225)

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 properties

XLogP: 2.2
Topological polar surface area: 26 Å²
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

Physicochemical properties

Melting point: 5 · 5-10 °C(lit.)
Boiling point: 178 °C · 178 °C(lit.)
Density: 1.121 g/mL · 1.121 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.548(lit.)
FEMA: 4398 · 4398 | 2-METHYL-4,5-BENZOXAZOLE
FLAVIS Number: 13.154 · 13.154 | 2-Methyl-4,5-benzo-oxazole
Flash point: 167 °F · 167 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 1.58 · 1.58±0.10(Predicted)
form: clear liquid
Specific Gravity: 1.121 · 1.121
color: Colorless to Light yellow to Light orange
Odor: 0.1 % · at 0.10 % in dipropylene glycol. tobacco burnt phenolic meaty powdery capers
Odor Type: tobacco
biological source: synthetic
Water Solubility: Not miscible in water.
JECFA Number: 1557 · 1557
BRN: 112297 · 112297
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChIKey: BJEBCCKIVRWKGV-UHFFFAOYSA-N
SMILES: Cc1nc2ccccc2o1
LogP: 1.82 · 1.82
CAS DataBase Reference: 95 · 95-21-6(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 2 · 2-METHYL-4,5-BENZOXAZOLE
EWG's Food Scores: 1 · 1
FDA UNII: 0 P021V3TI · Z0P021V3TI
NIST Chemistry Reference: 2 · Benzoxazole, 2-methyl-(95-21-6)
EPA Substance Registry System: 2 · Benzoxazole, 2-methyl- (95-21-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,Xi,C
Risk Statements: 22 · 22-36/37/38-41-37/38-34-20/21/22
Safety Statements: 26 · 26-36/37/39-37/39-45-27
RIDADR: 1760 · UN 1760
WGK Germany: 3 · 3
RTECS: 4850000 · DM4850000
F: 8 · 8
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Excepted Quantities: Non-Hazardous

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 2 items

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
ridadr: UN 1760
hs_code: 29349990
risk_code: 22-36/37/38-41-37/38-34-20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn,Xi,C
safety_code: 26-36/37/39-37/39-45-27
hazard_class: 8
Storage Class: 10 - Combustible liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
Excepted Quantities: Non-Hazardous
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

UsesUsed as flavoring agent; [JECFA]

Use Classification · 3 items

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

1,3-Decadiyne 2-Hexylbenzoxazole Phenol, 2-(1-iminoethyl)-2'-IODOACETANILIDE 2-Acetamidophenol 1-(2-HYDROXYPHENYL)ETHAN-1-ONE OXIME 2'-BROMOACETANILIDE 1,3-Bis(chloromethyl)-1,1,3,3-tetramethyldisiloxane 2-NITROPHENYL ACETATE Chloro(chloromethyl)dimethylsilane Acetyl chloride 2-Aminophenol

Downstream products

BENZOOXAZOLE-2-CARBOXYLIC ACID 3-Hexadecyl-2-[3-(3-hexadecyl-2(3H)-benzoxazolylidene)-1-propenyl]benzoxazoliuM, Iodide EthenaMine, 2-(2-benzoxazolyl)-N,N-diMethyl-

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Additional notes

DefinitionChEBI: A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2.

Related reactions

151 records

New reaction record

HRID 84777As reactantuspto-grants-2014_09

HRID 109600As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 409700As reactantuspto-grants-2014_06

HRID 602786As reactantuspto-grants-2011_03

HRID 616423As productuspto-grants-1978_02

HRID 868917As reactantuspto-grants-2015_03

HRID 952659As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 954949As reactantValidation data from https://doi.org/10.1039/C8SC04228D

Linked notes

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Basic information