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HCID 7225Erstellt: 26. Oktober 2026

2-Methylbenzoxazol

2-Methylbenzoxazol · Benzoxazole, 2-methyl- · TABAXOL · 2-Methyl-1,3-benzoxazole · 2-METHYL-4,5-BENZOXAZOLE · usafek-982 · USAF ek-982 · methyl benzoxole

https://huagongshe.com/de/chemical/7225

Molekülstruktur von 2-Methylbenzoxazol

Identifikatoren & physikalische Daten

CAS No.95-21-6
SummenformelC8H7NO
Durchschnittliche Molmasse133,15 g/mol
Monoisotopische Masse133,05276384 g/mol
SMILESCc1nc2ccccc2o1
InChIKeyDQSHFKPKFISSNM-UHFFFAOYSA-N
PubChem CID7225
ChEBICHEBI:51603
EC No.202-399-9
DTXSIDDTXSID50870432
Lokaler Name2-Methylbenzoxazol

Chemische & physikalische Eigenschaften

XLogP2,2
Polarare Oberfläche (TPSA)26
H-Brücken-Donoren0
H-Brücken-Akzeptoren2
Frei drehbare Bindungen0
Schwere Atome10
Formalladung0
Komplexität126
StoffklassenNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
DuftstoffeFragrance Ingredient (2-Methylbenzoxazole) -> IFRA transparency List
LebensmittelzusatzstoffeFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte1.109-1.1151.121 g/mL at 25 °C(lit.)
AromastoffeEU Flavoring substances
LöslichkeitInsoluble in waterSoluble (in ethanol)Not miscible in water.
Siedepunkt199 °C178 °C(lit.)
Schmelzpunkt9.5 °C5-10 °C(lit.)
Brechungsindex1.544-1.550n20/D 1.548(lit.)
Physical DescriptionDark yellow liquid[Sigma-Aldrich MSDS]Yellowish liquidRoast burnt aroma
FEMA4398 | 2-METHYL-4,5-BENZOXAZOLE
Flammpunkt167 °F
LagerbedingungenKeep in dark place,Sealed in dry,Room Temperature
pKa (Säurekonstante)1.58±0.10(Predicted)
Aggregatzustandclear liquid
FarbeColorless to Light yellow to Light orange
Wichte1.121
Geruchat 0.10 % in dipropylene glycol. tobacco burnt phenolic meaty powdery capers
Geruchsarttobacco
Biologische Quellesynthetic
JECFA Number1557
BRN112297
Kosmetik-Inhaltsstoffe FunktionenPERFUMING
InChI1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
InChIKeyBJEBCCKIVRWKGV-UHFFFAOYSA-N
SMILESCc1nc2ccccc2o1
LogP (Verteilungskoeffizient)1.82
CAS Datenbank95-21-6(CAS DataBase Reference)
NIST chemische InformationenBenzoxazole, 2-methyl-(95-21-6)
EPA chemische InformationenBenzoxazole, 2-methyl- (95-21-6)

Sicherheit & Vorschriften

GHS-EinstufungDangerH226 (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.
Regulatorische InformationenChemical: Benzoxazole, 2-methyl-2-Methylbenzoxazole: Does not have an individual approval but may be used under an appropriate group standard
Weitere SicherheitsinformationenIMAP assessments - Benzoxazole, 2-methyl-: Human health tier I assessment
GefahrenübersichtA severe skin and eye irritantOral LD40 (mouse) = 1,100 mg/kg[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] See 2-Mercaptobenzoxazole.
Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)
F8
Wassergefährdungsklasse (WGK)3
TSCA-Inventar-StatusTSCA listed
UN-TransportnummerUN 1760
Zollcode29349990
RTECS-Nr.DM4850000
R-Sätze (R)22-36/37/38-41-37/38-34-20/21/22
GefahrensymboleXn,Xi,C
Sicherheitshinweise (S)26-36/37/39-37/39-45-27
Gefahrenklasse8Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
VerpackungsgruppeIII
Lagerklasse10 - Combustible liquids

Anwendungen & Verwendung

Verwenden

2-Methylbenzoxazole has been used in synthesis of bis-styryl dyes. It is also used in medicine and for the synthesis of other organic compounds.