5-methyl-1,3-benzoxazole

• ChemBase ID: 85184
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1coc2ccc(cc12)C
• Canonical SMILES: Cc1ccc2c(c1)nco2
• InChI: InChI=1S/C8H7NO/c1-6-2-3-8-7(4-6)9-5-10-8/h2-5H,1H3
• InChIKey: UBIAVBGIRDRQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 5-methyl-1,3-benzoxazole
• Synonyms: 5-Methyl-1,3-benzoxazole; 5-Methylbenzoxazole; 5-甲基苯并噁唑; 5-甲基苯噁唑

Database IDs

• CAS Number: 10531-78-9
• MDL Number: MFCD00216938
• PubChem SID: 162072300
• PubChem CID: 2724970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8332819
• LogD (pH = 7.4): 1.8332868
• Log P: 1.8332868
• Molar Refractivity: 37.7643 cm^3
• Polarizability: 15.6048565 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-47 °C; 41-44°C; 41-44°C
• Flash Point: 188.6 °F; 87 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38; 22-41
• Safety Statements: 26-36/37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H302-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C8H7NO

DETAILS

Sigma Aldrich - 722243

Packaging
25 g in glass bottle