2,4-dinitro-6-(octan-2-yl)phenyl but-2-enoate

• ChemBase ID: 158347
• Molecular Formular: C18H24N2O6
• Molecular Mass: 364.39296
• Monoisotopic Mass: 364.1634365
• SMILES: CCCCCCC(C)c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3
• InChIKey: NIOPZPCMRQGZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-6-(octan-2-yl)phenyl but-2-enoate
• IUPAC Traditional name: 2,4-dinitro-6-(octan-2-yl)phenyl but-2-enoate
• Synonyms: Dinocap; 敌螨普（消螨普）

Database IDs

• CAS Number: 39300-45-3
• EC Number: 254-408-0
• MDL Number: MFCD00054268
• Beilstein Number: 2546978
• PubChem SID: 162252483; 24868928
• PubChem CID: 71312641

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.304589
• LogD (pH = 7.4): 6.304589
• Log P: 6.304589
• Molar Refractivity: 99.3568 cm^3
• Polarizability: 36.64145 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GQ5775000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-20/22-38-43-48/22-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H332-H360-H373-H410
• GHS Precautionary statements: P201-P273-P280-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: technical mixture of isomers
• Empirical Formula (Hill Notation): C18H24N2O6

DETAILS

Sigma Aldrich - 45452

Legal Information
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