2,5,6-trimethyl-1,3-benzoxazole

• ChemBase ID: 90930
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: o1c2c(cc(c(c2)C)C)nc1C
• Canonical SMILES: Cc1oc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C10H11NO/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
• InChIKey: PDVDINPEWGXOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethyl-1,3-benzoxazole
• IUPAC Traditional name: 2,5,6-trimethyl-1,3-benzoxazole
• Synonyms: 2,5,6-TRIMETHYLBENZOXAZOLE; 2,5,6-Trimethyl-1,3-benzoxazole; 2,5,6-Trimethylbenzoxazole; 2,5,6-三甲基苯并唑

Database IDs

• CAS Number: 19219-98-8
• EC Number: 242-887-9
• MDL Number: MFCD00022849
• PubChem SID: 162077634
• PubChem CID: 87965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4697201
• LogD (pH = 7.4): 2.4697723
• Log P: 2.4697728
• Molar Refractivity: 47.2462 cm^3
• Polarizability: 19.13306 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96°C; 91-96°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05219438

MP Biomedicals Rare Chemical collection