3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one

• ChemBase ID: 158062
• Molecular Formular: C21H22ClNO4
• Molecular Mass: 387.85668
• Monoisotopic Mass: 387.12373587
• SMILES: COc1ccc(cc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: QNBTYORWCCMPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one
• Synonyms: Dimethomorph; 烯酰吗啉

Database IDs

• CAS Number: 110488-70-5
• EC Number: 404-200-2
• MDL Number: MFCD01632781
• Beilstein Number: 8794474
• PubChem SID: 24869672; 162252198
• PubChem CID: 5889665

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2798567
• LogD (pH = 7.4): 3.2798955
• Log P: 3.279896
• Molar Refractivity: 115.0339 cm^3
• Polarizability: 40.714542 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QE0478300
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of E + Z isomers
• Empirical Formula (Hill Notation): C21H22ClNO4

DETAILS

Sigma Aldrich - 46027

Legal Information
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