4-[(4-bromothiophen-2-yl)methyl]morpholine

• ChemBase ID: 77935
• Molecular Formular: C9H12BrNOS
• Molecular Mass: 262.16668
• Monoisotopic Mass: 260.98229701
• SMILES: s1cc(cc1CN1CCOCC1)Br
• Canonical SMILES: Brc1csc(c1)CN1CCOCC1
• InChI: InChI=1S/C9H12BrNOS/c10-8-5-9(13-7-8)6-11-1-3-12-4-2-11/h5,7H,1-4,6H2
• InChIKey: XYQVGDMXJNORKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromothiophen-2-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-bromothiophen-2-yl)methyl]morpholine
• Synonyms: 4-[(4-bromothien-2-yl)methyl]morpholine; 4-[(4-Bromothiophen-2-yl)methyl]morpholine; 4-Bromo-2-(morpholin-4-ylmethyl)thiophene

Database IDs

• CAS Number: 194851-19-9
• MDL Number: MFCD01653482
• PubChem SID: 162042776
• PubChem CID: 783497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1118848
• LogD (pH = 7.4): 2.3731818
• Log P: 2.3777761
• Molar Refractivity: 58.1879 cm^3
• Polarizability: 22.548277 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Keep Cold/

Product Information

• Purity: 97%