2,6-二溴-4-氰基苯基辛酸酯

Description

2,6-dibromo-4-cyanophenyl octanoate · CAS 1689-99-2 · C15H17Br2NO2. UNII 9HL5XAW9SK. Melting Point: 45-46 °C; Flash Point: 102 °F, 39 °C (TCC); Solubility: In water, 0.08 mg/L at 25 °C.

Identification

CAS Registry Number	1689-99-2
PubChem CID	15533
Molecular formula	C15H17Br2NO2
IUPAC name	(2,6-dibromo-4-cyanophenyl) octanoate
UNII (FDA)	9HL5XAW9SK

Computed Descriptors

Molecular Weight	403.11
XLogP3	5.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	402.96055
Monoisotopic Mass	400.96260
Topological Polar Surface Area	50.1
Heavy Atom Count	20
Formal Charge	0

Physical & Chemical Properties

Melting Point	45-46 °C
Flash Point	102 °F, 39 °C (TCC)
Solubility	In water, 0.08 mg/L at 25 °C
Vapor Pressure	0.0000048 [mmHg]
Vapor Pressure	0.64 mPa (4.8X10-6 mm Hg) at 25 °C
LogP	log Kow = 5.4
LogP	6.1

Physical description & handling notes

• Bromoxynil octanoate, [solid] appears as a solid. Used as a selective contact herbicide.
• Solid; [Merck Index] Nearly white crystalline solid; [MSDSonline]
• Cream, waxy solid
• Clear, amber waxy solid
• Characteristic odor
• In chloroform 800, xylene, dimethylformamide 700, ethyl acetate 620, cyclohexanone 550, carbon tetrachloride 500, n-propanol 120, acetone, ethanol 100 (all in g/L 20-25 °C)

GHS Hazard Classification

Reported hazard statements	H302, H317, H331, H400, H410, H301, H312 (27.1%), H361 (79.3%)

Documented Uses

• Used as herbicide for cereals, field corn, popcorn, other crops, and alfalfa in Conservation Reserve Program; [HSDB]
• Herbicide ... for barley, field corn, flax, garlic, mint, oats, onions, popcorn, rye, seedling alfalfa, sorghum, triticale, wheat, forage grasses, grass for sod and seed protection and alfalfa in Conservation Reserve Program.
• Bromoxynil octanoate is made from bromoxynil by reacting it with octanoic acid or with octanoyl chloride in the presence of pyridine.
• Octanoic acid, 2,6-dibromo-4-cyanophenyl ester: ACTIVE
• A study with the octanoate ester in rats showed that after an oral dose, uptake was moderate. Peak plasma levels were attained 7 to 10 hours after dosing. Most of the dose was eliminated within 7 days, primarily in the urine.
• Dermal uptake studies in rats show an absorption in 24 hr of 11 to 18 % for the octanoate ester depending on concentration...

Synonyms

Bromoxynil octanoate; 1689-99-2; 2,6-DIBROMO-4-CYANOPHENYL OCTANOATE; Brominal W; Octanoic acid, 2,6-dibromo-4-cyanophenyl ester; DTXSID7023932; NPH 1320; Bromoxynil octanoic acid ester; 9HL5XAW9SK; 4-Cyano-2,6-dibromophenyl octanoate; DTXCID803932; Octanoic acid ester of 3,5-dibromo-4-hydroxybenzonitrile; RefChem:121659; 3,5-Dibromo-4-octanoyloxybenzonitrile; 216-885-3; M&B 10731

Frequently Asked Questions

What are the CAS number and molecular formula of 2,6-dibromo-4-cyanophenyl octanoate?

CAS 1689-99-2; molecular formula C15H17Br2NO2; molecular weight — g/mol.

What other names is 2,6-dibromo-4-cyanophenyl octanoate known by?

Bromoxynil octanoate, 1689-99-2, 2,6-DIBROMO-4-CYANOPHENYL OCTANOATE, Brominal W, Octanoic acid, 2,6-dibromo-4-cyanophenyl ester, DTXSID7023932.

Is 2,6-dibromo-4-cyanophenyl octanoate classified as hazardous?

Hazard statements reported: H302, H317, H331, H400, H410.

What are the key physical properties of 2,6-dibromo-4-cyanophenyl octanoate?

Melting Point: 45-46 °C; Flash Point: 102 °F, 39 °C (TCC); Solubility: In water, 0.08 mg/L at 25 °C; Vapor Pressure: 0.0000048 [mmHg].

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.