methyl 2-bromo-4-(morpholin-4-yl)benzoate

• ChemBase ID: 44530
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: c1(c(cc(N2CCOCC2)cc1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Br)N1CCOCC1
• InChI: InChI=1S/C12H14BrNO3/c1-16-12(15)10-3-2-9(8-11(10)13)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
• InChIKey: RCFNFAXOFLZORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-(morpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 2-bromo-4-(morpholin-4-yl)benzoate
• Synonyms: Methyl 2-bromo-4-morpholinobenzenecarboxylate

Database IDs

• MDL Number: MFCD11553069
• PubChem SID: 162049293
• PubChem CID: 30772189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6350188
• LogD (pH = 7.4): 2.6350188
• Log P: 2.6350188
• Molar Refractivity: 69.2092 cm^3
• Polarizability: 26.106802 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%