4-cyano-2,6-diiodophenyl octanoate

• ChemBase ID: 158295
• Molecular Formular: C15H17I2NO2
• Molecular Mass: 497.10992
• Monoisotopic Mass: 496.93487479
• SMILES: CCCCCCCC(=O)Oc1c(cc(cc1I)C#N)I
• Canonical SMILES: CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N
• InChI: InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
• InChIKey: QBEXFUOWUYCXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2,6-diiodophenyl octanoate
• IUPAC Traditional name: ioxynil octanoate
• Synonyms: 3,5-Diiodo-4-hydroxybenzonitrile octanoate; Ioxynil-octanoate; 3,5-二碘代-4-辛酰碘苯腈; 辛酰碘苯腈

Database IDs

• CAS Number: 3861-47-0
• EC Number: 223-375-4
• MDL Number: MFCD00129668
• Beilstein Number: 2756640
• PubChem SID: 24860185; 162252431
• PubChem CID: 19730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.217871
• LogD (pH = 7.4): 6.217871
• Log P: 6.217871
• Molar Refractivity: 97.2689 cm^3
• Polarizability: 38.096535 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52-62 °C

Safety Information

• RTECS: RH0410000
• 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: 63-25-36-43-50/53
• Safety Statements: 26-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319-H361-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, 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 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C15H17I2NO2

DETAILS

Sigma Aldrich - 33381

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