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

• ChemBase ID: 66029
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c12c(cc(cc1Br)OC)NCCO2
• Canonical SMILES: COc1cc2NCCOc2c(c1)Br
• InChI: InChI=1S/C9H10BrNO2/c1-12-6-4-7(10)9-8(5-6)11-2-3-13-9/h4-5,11H,2-3H2,1H3
• InChIKey: VZZDNGDAYDBDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 8-Bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD22126122
• PubChem SID: 162031768
• PubChem CID: 66545111

CALCULATED PROPERTIES

• Acid pKa: 17.615395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7226522
• LogD (pH = 7.4): 1.7278426
• Log P: 1.7279091
• Molar Refractivity: 54.832 cm^3
• Polarizability: 20.509941 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%