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Substance Name: Bromoxynil octanoate [ISO]
RN: 1689-99-2
UNII: 9HL5XAW9SK
InChIKey: DQKWXTIYGWPGOO-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Herbicide

Molecular Formula

  • C15-H17-Br2-N-O2

Molecular Weight

  • 403.1123
 

Names and Synonyms

Results Name

  • Bromoxynil octanoate [ISO]

Name of Substance

  • Bromoxynil octanoate
  • Bromoxynil octanoate [ISO]

Synonyms

  • 2,6-Dibromo-4-cyanophenyl octanoate
  • 3,5-Dibromo-4-hydroxybenzonitrile octanoate
  • 3,5-Dibromo-4-octanoyloxy-benzonitrile
  • 4-Cyano-2,6-dibromophenyl octanoate
  • BRN 2756636
  • Brominal W
  • Bromoxynil octanoate
  • Bromoxynil octanoic acid ester
  • Caswell No. 119A
  • EINECS 216-885-3
  • EPA Pesticide Chemical Code 035302
  • HSDB 7308
  • M&B 10731
  • NPH 1320
  • Octanoic acid ester of 3,5-dibromo-4-hydroxybenzonitrile
  • RP-16272
  • UNII-9HL5XAW9SK

Systematic Names

  • 2,6-Dibromo-4-cyanophenyl octanoate
  • Benzonitrile, 3,5-dibromo-4-octanoyloxy-
  • Octanoic acid, 2,6-dibromo-4-cyanophenyl ester

Superlist Names

  • Bromoxynil octanoate
  • Octanoic acid, 2,6-dibromo-4-cyanophenyl ester

Registry Numbers

CAS Registry Number

  • 1689-99-2

FDA UNII

  • 9HL5XAW9SK

Other Registry Numbers

  • 33964-24-8
  • 86702-80-9

System Generated Number

  • 0001689992

Structure Descriptors

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

Smiles

c1(c(cc(cc1Br)C#N)Br)OC(=O)CCCCCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 175mg/kg (175mg/kg)   Pesticide Manual. Vol. 9, Pg. 100, 1991.
mammal (species unspecified) LD50 unreported 420mg/kg (420mg/kg)   "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971Vol. -, Pg. 150, 1971.
mouse LD50 oral 245mg/kg (245mg/kg)   "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 5, Pg. 30, 1976.
rabbit LD50 oral 2gm/kg (2000mg/kg)   Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 56, 1973.
rabbit LD50 skin 1675mg/kg (1675mg/kg)   Pesticide Manual. Vol. 9, Pg. 100, 1991.
rat LD50 oral 250mg/kg (250mg/kg)   "Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 5, Pg. 30, 1976.
rat LD50 skin > 2gm/kg (2000mg/kg)   Pesticide Manual. Vol. 9, Pg. 100, 1991.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 45.5 deg C   EXP
pKa Dissociation Constant 4.1 (none)   EXP
log P (octanol-water) 6.1 (none)   EXP
Water Solubility 0.08 mg/L 25 EXP
Vapor Pressure 4.80E-06 mm Hg 25 EXP
Henry's Law Constant 3.19E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.40E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.