6-tert-butyl-3-methyl-2,4-dinitrophenyl acetate

• ChemBase ID: 156209
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: Cc1c(cc(c(c1[N+](=O)[O-])OC(=O)C)C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Oc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H16N2O6/c1-7-10(14(17)18)6-9(13(3,4)5)12(21-8(2)16)11(7)15(19)20/h6H,1-5H3
• InChIKey: LWULXYSYLOIDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-methyl-2,4-dinitrophenyl acetate
• IUPAC Traditional name: medinoterb acetate
• Synonyms: Medinoterb acetate; 地乐施

Database IDs

• CAS Number: 2487-01-6
• EC Number: 219-634-6
• MDL Number: MFCD00055420
• Beilstein Number: 2011955
• PubChem SID: 162250347
• PubChem CID: 305544

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5189528
• LogD (pH = 7.4): 3.5189528
• Log P: 3.5189528
• Molar Refractivity: 75.5469 cm^3
• Polarizability: 27.695312 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AF7175000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 21-25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H16N2O6

DETAILS

Sigma Aldrich - 36149

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH