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

• ChemBase ID: 68371
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: O1c2c(NCC1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)OCCN2
• InChI: InChI=1S/C8H8BrNO/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5,10H,3-4H2
• InChIKey: JLZUUGCTPRPFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine; 7-Bromo-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• CAS Number: 105679-22-9
• MDL Number: MFCD09056750
• PubChem SID: 162034102
• PubChem CID: 18008960

CALCULATED PROPERTIES

• Acid pKa: 18.937746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.858607
• LogD (pH = 7.4): 1.8852301
• Log P: 1.8855803
• Molar Refractivity: 48.3688 cm^3
• Polarizability: 17.940224 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%