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

• ChemBase ID: 289374
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: Brc1ccc2OCCNc2c1
• Canonical SMILES: Brc1ccc2c(c1)NCCO2
• InChI: InChI=1S/C8H8BrNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
• InChIKey: RWKBNMSHIJBNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-bromo-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine; 6-Bromo-3,4-dihydro-2H-1,4-benzoxazine; 6-BROMO-3,4-DIHYDRO-2H-1,4-BENZOXAZINE

Database IDs

• CAS Number: 105655-01-4
• MDL Number: MFCD08544341
• PubChem SID: 180674905
• PubChem CID: 10727336

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.458912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8707737
• LogD (pH = 7.4): 1.8853908
• Log P: 1.8855803
• Molar Refractivity: 48.3688 cm^3
• Polarizability: 17.940151 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%