2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 147888
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: CC(C)(C(=O)c1ccc(cc1)SC)N1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3
• InChIKey: LWRBVKNFOYUCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-[4-(methylsulfanyl)phenyl]-2-(morpholin-4-yl)propan-1-one
• Synonyms: 2-Methyl-4′-(methylthio)-2-morpholinopropiophenone; 2-Methyl-1-(4-(methylthio)phenyl)-2-morpholinopropan-1-one; 2-甲基-1-(4-甲硫基苯基)-2-吗啉基-1-丙酮

Database IDs

• CAS Number: 71868-10-5
• EC Number: 400-600-6
• MDL Number: MFCD00083014
• PubChem SID: 162242069; 24865320
• PubChem CID: 92387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6320186
• LogD (pH = 7.4): 2.8304198
• Log P: 2.8336387
• Molar Refractivity: 80.9304 cm^3
• Polarizability: 31.486061 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 22-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C15H21NO2S

DETAILS

Sigma Aldrich - 405639

Packaging
50 g in poly bottle