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

• ChemBase ID: 88350
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N1c2ccccc2OC(C1)C
• Canonical SMILES: CC1CNc2c(O1)cccc2
• InChI: InChI=1S/C9H11NO/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-5,7,10H,6H2,1H3
• InChIKey: YKPYSZOCOIUSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58960-13-7
• MDL Number: MFCD07364074
• PubChem SID: 162104583
• PubChem CID: 10396977

CALCULATED PROPERTIES

• Acid pKa: 18.97157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.493595
• LogD (pH = 7.4): 1.532878
• Log P: 1.5334028
• Molar Refractivity: 45.1648 cm^3
• Polarizability: 16.940855 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/1mm
• Hydrophobicity(logP): 2.179

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%