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

• ChemBase ID: 80630
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N1(c2ccc(cc2OCC1)Br)C
• Canonical SMILES: Brc1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C9H10BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h2-3,6H,4-5H2,1H3
• InChIKey: MQMFOFZKZBLSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine
• Synonyms: 7-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine; 7-Bromo-3,4-dihydro-4-methyl-2H-1,4-benzoxazine; 7-BROMO-4-METHYL-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

Database IDs

• CAS Number: 154264-95-6
• MDL Number: MFCD02681913
• PubChem SID: 162067750
• PubChem CID: 2776405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5208192
• LogD (pH = 7.4): 2.5208457
• Log P: 2.5208461
• Molar Refractivity: 52.6036 cm^3
• Polarizability: 19.751093 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%