2-methyl-5-phenyl-1,3-benzoxazole

• ChemBase ID: 110748
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: Cc1nc2c(o1)ccc(c2)c1ccccc1
• Canonical SMILES: Cc1oc2c(n1)cc(cc2)c1ccccc1
• InChI: InChI=1S/C14H11NO/c1-10-15-13-9-12(7-8-14(13)16-10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: CHZDPBVCBBQQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenyl-1,3-benzoxazole
• IUPAC Traditional name: 2-methyl-5-phenyl-1,3-benzoxazole
• Synonyms: 2-Methyl-5-phenylbenzoxazole; 2-METHYL-5-PHENYLBENZOXAZOLE; 2-甲基-5-苯基苯并噁唑

Database IDs

• CAS Number: 61931-68-8
• EC Number: 263-330-6
• MDL Number: MFCD00005772
• Beilstein Number: 159076
• PubChem SID: 24853319; 162096163
• PubChem CID: 112786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0901453
• LogD (pH = 7.4): 3.0901554
• Log P: 3.0901556
• Molar Refractivity: 62.3 cm^3
• Polarizability: 26.685211 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

• RTECS: DM4865170
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C14H11NO

DETAILS

MP Biomedicals - 05216182

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222259

Packaging
25 g in poly bottle