2-(butan-2-yl)-4,6-dinitrophenyl 3-methylbut-2-enoate

• ChemBase ID: 90345
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: [N+](=O)(c1cc(c(c(c1)[N+](=O)[O-])OC(=O)C=C(C)C)C(CC)C)[O-]
• Canonical SMILES: CCC(c1cc(cc(c1OC(=O)C=C(C)C)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
• InChIKey: ZRDUSMYWDRPZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)-4,6-dinitrophenyl 3-methylbut-2-enoate
• IUPAC Traditional name: binapacryl
• Synonyms: Binapacryl; Dapacryl; Morocide; Morrocid; Acricid; Endosan; Ambox; Dinoseb methacrylate; Binapacryl; Binapacryl; 4,6-Dinitrophenyl-2-(1-methylpropyl) 3-methylbut-2-enoate; 乐杀螨

Database IDs

• CAS Number: 485-31-4
• EC Number: 207-612-9
• MDL Number: MFCD00055425
• Beilstein Number: 2013712
• PubChem SID: 162077162; 24868812
• PubChem CID: 10234
• Chemspider ID: 9817
• KEGG ID: C19022
• Unique Ingredient Identifier: 4X685BB13A
• Wikipedia Title: Binapacryl

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7696757
• LogD (pH = 7.4): 4.7696757
• Log P: 4.7696757
• Molar Refractivity: 85.2348 cm^3
• Polarizability: 31.158049 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 66-67 °C
• Density: 1.2 g/cm^3

Safety Information

• Storage Warning: Toxic
• RTECS: GQ5600000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 61-21/22-50/53; R21/22 R50/53 R61
• Safety Statements: 53-45-60-61; S45 S53 S60 S61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H360D-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H18N2O6

DETAILS

Sigma Aldrich - 31484

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
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