methyl 2-(methoxyimino)-2-[2-(2-methylphenoxymethyl)phenyl]acetate

• ChemBase ID: 157889
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: Cc1ccccc1OCc1ccccc1/C(=N/OC)/C(=O)OC
• Canonical SMILES: CO/N=C(/c1ccccc1COc1ccccc1C)\C(=O)OC
• InChI: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3
• InChIKey: ZOTBXTZVPHCKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methoxyimino)-2-[2-(2-methylphenoxymethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-(methoxyimino)-2-[2-(2-methylphenoxymethyl)phenyl]acetate
• Synonyms: Kresoxim-methyl; Methyl (E)-α-(methoxyimino)-2-(2-methylphenoxymethyl)phenylacetate; Kresoxim-methyl; (E)-2-甲氧亚氨基-[2-(邻甲基苯氧基甲基)苯基]乙酸甲酯; 醚菌酯; 醚菌酯

Database IDs

• CAS Number: 143390-89-0
• MDL Number: MFCD00871777
• Beilstein Number: 8330581
• PubChem SID: 24863602; 162252025
• PubChem CID: 5483874

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3373775
• LogD (pH = 7.4): 4.3373785
• Log P: 4.3373785
• Molar Refractivity: 87.4458 cm^3
• Polarizability: 33.73074 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-102 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 40-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C18H19NO4

DETAILS

Sigma Aldrich - 37899

Legal Information
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