2,6-dibromo-4-cyanophenyl octanoate

• ChemBase ID: 158296
• Molecular Formular: C15H17Br2NO2
• Molecular Mass: 403.10898
• Monoisotopic Mass: 400.96260279
• SMILES: CCCCCCCC(=O)Oc1c(cc(cc1Br)C#N)Br
• Canonical SMILES: CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N
• InChI: InChI=1S/C15H17Br2NO2/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: DQKWXTIYGWPGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-cyanophenyl octanoate
• IUPAC Traditional name: bromoxynil octanoate
• Synonyms: Bromoxynil-octanoate; 辛酰溴苯腈

Database IDs

• CAS Number: 1689-99-2
• EC Number: 216-885-3
• MDL Number: MFCD00055484
• Beilstein Number: 2756636
• PubChem SID: 24868823; 162252432
• PubChem CID: 15533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.897487
• LogD (pH = 7.4): 5.897487
• Log P: 5.897487
• Molar Refractivity: 85.7895 cm^3
• Polarizability: 33.36421 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DI3325000
• 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: 63-22-23-43-50/53
• Safety Statements: 36/37-45-60-61-63
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H317-H331-H361d-H410
• GHS Precautionary statements: P261-P273-P280-P311-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
• Empirical Formula (Hill Notation): C15H17Br2NO2

DETAILS

Sigma Aldrich - 45356

Legal Information
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