2,5-dimethyl-1,3-benzoxazole

• ChemBase ID: 295739
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: Cc1ccc2c(c1)nc(o2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
• InChIKey: XVQGFGKAPKEUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1,3-benzoxazole
• IUPAC Traditional name: benzoxazole, 2,5-dimethyl-
• Synonyms: 2,5-Dimethylbenzoxazole; 2,5-dimethylbenzoxazole; 2,5-二甲基苯并唑

Database IDs

• CAS Number: 5676-58-4
• EC Number: 227-136-5
• MDL Number: MFCD00005773
• PubChem SID: 180681270
• PubChem CID: 21884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9563177
• LogD (pH = 7.4): 1.956351
• Log P: 1.9563515
• Molar Refractivity: 42.205 cm^3
• Polarizability: 17.369064 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-219°C
• Density: 1.090

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 99%