6-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 50767
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c12NCCOc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C9H11NO/c1-7-2-3-9-8(6-7)10-4-5-11-9/h2-3,6,10H,4-5H2,1H3
• InChIKey: VKWQSTIJYWQSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-methyl-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-Methyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 71472-57-6
• MDL Number: MFCD01935457
• PubChem SID: 162055530
• PubChem CID: 649409

CALCULATED PROPERTIES

• Acid pKa: 19.333633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5820215
• LogD (pH = 7.4): 1.6296072
• Log P: 1.6302491
• Molar Refractivity: 45.7872 cm^3
• Polarizability: 16.862385 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%