4-[2-(bromomethyl)-4-nitrophenyl]morpholine

• ChemBase ID: 44403
• Molecular Formular: C11H13BrN2O3
• Molecular Mass: 301.13652
• Monoisotopic Mass: 300.01095429
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])CBr)N1CCOCC1
• Canonical SMILES: BrCc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H13BrN2O3/c12-8-9-7-10(14(15)16)1-2-11(9)13-3-5-17-6-4-13/h1-2,7H,3-6,8H2
• InChIKey: VUVOQFRECQAGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(bromomethyl)-4-nitrophenyl]morpholine
• IUPAC Traditional name: 4-[2-(bromomethyl)-4-nitrophenyl]morpholine
• Synonyms: 4-[2-(Bromomethyl)-4-nitrophenyl]morpholine

Database IDs

• MDL Number: MFCD11553056
• PubChem SID: 162049166
• PubChem CID: 30772181

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5755107
• LogD (pH = 7.4): 2.5755107
• Log P: 2.5755107
• Molar Refractivity: 69.7362 cm^3
• Polarizability: 25.3588 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 88 °C; 85-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%