2-bromo-4-(morpholin-4-yl)phenol

• ChemBase ID: 38332
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: c1(c(cc(cc1)N1CCOCC1)Br)O
• Canonical SMILES: Oc1ccc(cc1Br)N1CCOCC1
• InChI: InChI=1S/C10H12BrNO2/c11-9-7-8(1-2-10(9)13)12-3-5-14-6-4-12/h1-2,7,13H,3-6H2
• InChIKey: HKWSCPZDULJJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(morpholin-4-yl)phenol
• IUPAC Traditional name: 2-bromo-4-(morpholin-4-yl)phenol
• Synonyms: 2-Bromo-4-(N-morpholino)phenol

Database IDs

• MDL Number: MFCD11974211
• PubChem SID: 161001639
• PubChem CID: 46737215

CALCULATED PROPERTIES

• Acid pKa: 8.917967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3278093
• LogD (pH = 7.4): 2.3150668
• Log P: 2.3279765
• Molar Refractivity: 59.1648 cm^3
• Polarizability: 22.266863 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false