2-methyl-1,3-benzoxazole

• ChemBase ID: 142726
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: Cc1nc2ccccc2o1
• Canonical SMILES: Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
• InChIKey: DQSHFKPKFISSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-methylbenzoxazole
• Synonyms: 2-Methyl-1,3-benzoxazole; 2-Methyl-4,5-benzoxazole; 2-Methylbenzoxazole; 2-methylbenzoxazole; 2-甲基-1,3-苯并噁唑; 2-甲基-4,5-苯并噁唑; 2-甲基苯并噁唑; 2-甲基苯并恶唑

Database IDs

• CAS Number: 95-21-6
• EC Number: 202-399-9
• MDL Number: MFCD00005771
• Beilstein Number: 112297
• PubChem SID: 162236952; 24884380; 24846841
• PubChem CID: 7225
• FEMA ID: 4398
• Flavis Number: 13.154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4429175
• LogD (pH = 7.4): 1.44293
• Log P: 1.4429301
• Molar Refractivity: 37.1638 cm^3
• Polarizability: 15.605068 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2-4°C; 5-10 °C(lit.)
• Boiling Point: 178 °C(lit.); 200-201°C
• Flash Point: 167 °F; 75 °C; 85°C(185°F)
• Density: 1.120; 1.121 g/mL at 25 °C(lit.)
• Refractive Index: 1.5500; n20/D 1.548; n20/D 1.550(lit.)
• Organoleptic: almond; musty; vanilla

Safety Information

• RTECS: DM4850000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318-H227; H302-H315-H318-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C8H7NO

DETAILS

Sigma Aldrich - 108936

Packaging
25 g in glass bottle

Sigma Aldrich - W439800

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
Application
Possible applications: Tobacco, rice vanilla, nut nuances for pecan, almond and pistachio, cherry, coffee.1
Biochem/physiol Actions
Odor at 1.0%: Musty, nutty pecan, almond and pistachio-like, tobacco, vanilla-like with brown roasted burnt rubber and cooked rice-like nuances.Taste at 2.0ppm: Musty, nutty, vanilla and rice-like.1