3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 41382
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1C(C(C)(C)C)COc2c1cccc2
• Canonical SMILES: CC(C1COc2c(N1)cccc2)(C)C
• InChI: InChI=1S/C12H17NO/c1-12(2,3)11-8-14-10-7-5-4-6-9(10)13-11/h4-7,11,13H,8H2,1-3H3
• InChIKey: NAGHJJKXKIKNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 3-(tert-Butyl)-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 32278-16-3
• MDL Number: MFCD01936013
• PubChem SID: 162046145
• PubChem CID: 2763933

CALCULATED PROPERTIES

• Acid pKa: 17.828152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7569625
• LogD (pH = 7.4): 2.7983449
• Log P: 2.798899
• Molar Refractivity: 58.5585 cm^3
• Polarizability: 22.474335 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 77 °C; 66.5-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%