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

• ChemBase ID: 41025
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N1c2c(OCC1C)cccc2
• Canonical SMILES: CC1COc2c(N1)cccc2
• InChI: InChI=1S/C9H11NO/c1-7-6-11-9-5-3-2-4-8(9)10-7/h2-5,7,10H,6H2,1H3
• InChIKey: BSDVKBWLRCKPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32329-20-7
• MDL Number: MFCD01935996
• PubChem SID: 162045788
• PubChem CID: 2763760

CALCULATED PROPERTIES

• Acid pKa: 18.419994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4979472
• LogD (pH = 7.4): 1.5329378
• Log P: 1.5334028
• Molar Refractivity: 45.1648 cm^3
• Polarizability: 16.940872 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C @ 2 mm Hg °C
• Boiling Point: 98-100°C
• Hydrophobicity(logP): 2.179

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%