2-methylnaphtho[2,3-d][1,3]oxazole

• ChemBase ID: 295745
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: Cc1nc2cc3ccccc3cc2o1
• Canonical SMILES: Cc1nc2c(o1)cc1c(c2)cccc1
• InChI: InChI=1S/C12H9NO/c1-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14-8/h2-7H,1H3
• InChIKey: WMIHEWJRNFUVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphtho[2,3-d][1,3]oxazole
• IUPAC Traditional name: 2-methylnaphtho[2,3-d][1,3]oxazole
• Synonyms: 2-Methylnaphtho[2,3-d]oxazole; 2-甲基萘并[2,3,d]氧氮杂茂

Database IDs

• CAS Number: 20686-66-2
• MDL Number: MFCD00624597
• PubChem SID: 180681276
• PubChem CID: 140743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4323974
• LogD (pH = 7.4): 2.4324067
• Log P: 2.432407
• Molar Refractivity: 53.614 cm^3
• Polarizability: 23.220621 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C
• Boiling Point: 309-311°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%