Bromoxynil octanoate

C₁₅H₁₇Br₂NO₂CAS 1689-99-2403.11 g/mol

Open in Covalent MOL file

Aryl halide Ester Nitrile

Properties

Molecular formula: C₁₅H₁₇Br₂NO₂
Molar mass: 403.11 g/mol
Exact mass: 400.9626 Da
Melting point: 45.5 °C
Flash point: 38.9 °C
Water solubility: 80 µg/L (25 °C)
logP: 5.35Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 7

Hazards

Danger

H302 Harmful if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H331 Toxic if inhaledAcute toxicity, inhalation
H361d *** Suspected of damaging the unborn childReproductive toxicity
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P203, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P316, P318, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

1689-99-2

SMILES

CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br

InChIKey

DQKWXTIYGWPGOO-UHFFFAOYSA-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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all

Octanoic acid, 2,6-dibromo-4-cyanophenyl ester
Octanoic acid, ester with 3,5-dibromo-4-hydroxybenzonitrile
Bromoxynil n-octanoyl ester
3,5-Dibromo-4-n-octanoyloxybenzonitrile
Bromoxynil octanoic acid ester
4-Cyano-2,6-dibromophenyl octanoate
3,5-Dibromo-4-octanoyloxybenzonitrile
NPH 1320
2,6-Dibromo-4-cyanophenyl octanoate
3,5-Dibromo-4-hydroxybenzonitrile octanoate ester
Brominal W
Buctril
Certrol B
Bromotril
Buctril 33.4EC

Work with Bromoxynil octanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phenyl stearate637-55-849 % similar β-Naphthyl laurate6343-73-346 % similar 2-Naphthyl myristate7262-80-846 % similar 3,5-Dibromo-4-methoxybenzonitrile3336-39-844 % similar 4-Methylphenyl octanoate59558-23-544 % similar Pyridoxine dipalmitate635-38-142 % similar Dilauroyl peroxide105-74-842 % similar Decanoic anhydride2082-76-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook