2-(butan-2-yl)-4,6-dinitrophenyl propan-2-yl carbonate

• ChemBase ID: 158376
• Molecular Formular: C14H18N2O7
• Molecular Mass: 326.30192
• Monoisotopic Mass: 326.11140093
• SMILES: CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCC(c1cc(cc(c1OC(=O)OC(C)C)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3
• InChIKey: HDWLUGYOLUHEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,6-dinitrophenyl propan-2-yl carbonate
• IUPAC Traditional name: dinobuton
• Synonyms: Dinobuton; 敌螨通（消螨通）

Database IDs

• CAS Number: 973-21-7
• EC Number: 213-546-1
• MDL Number: MFCD00055423
• Beilstein Number: 2065340
• PubChem SID: 162252512; 24868926
• PubChem CID: 13783

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.542727
• LogD (pH = 7.4): 4.542727
• Log P: 4.542727
• Molar Refractivity: 81.4226 cm^3
• Polarizability: 30.33572 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FF9100000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-50/53
• Safety Statements: 37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H410
• GHS Precautionary statements: P273-P301 + P310-P501
• 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): C14H18N2O7

DETAILS

Sigma Aldrich - 45451

Legal Information
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