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

• ChemBase ID: 286382
• Molecular Formular: C8H7BrClNO
• Molecular Mass: 248.50428
• Monoisotopic Mass: 246.93995353
• SMILES: c12cc(c(cc1OCCN2)Br)Cl
• Canonical SMILES: Brc1cc2OCCNc2cc1Cl
• InChI: InChI=1S/C8H7BrClNO/c9-5-3-8-7(4-6(5)10)11-1-2-12-8/h3-4,11H,1-2H2
• InChIKey: BAUAOJVZMYGURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 7-bromo-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 7-bromo-6-chloro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD21602798
• PubChem SID: 180671913
• PubChem CID: 72120659

CALCULATED PROPERTIES

• Acid pKa: 18.033888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4815624
• LogD (pH = 7.4): 2.4895227
• Log P: 2.489625
• Molar Refractivity: 53.1736 cm^3
• Polarizability: 19.927916 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%