Bromoxynil

C₇H₃Br₂NOCAS 1689-84-5276.91 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Phenol

Properties

Molecular formula: C₇H₃Br₂NO
Molar mass: 276.91 g/mol
Exact mass: 274.8581 Da
Melting point: 194–195 °C
pKa: 3.86
Water solubility: 130 mg/L (25 °C)
logP: 2.79Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H330 Fatal 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, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

1689-84-5

SMILES

N#Cc1cc(Br)c(O)c(Br)c1

InChIKey

UPMXNNIRAGDFEH-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

Weigh it out

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

Names and synonyms

17 names · show all

Benzonitrile, 3,5-dibromo-4-hydroxy-
3,5-Dibromo-4-hydroxybenzonitrile
Broxynil
4-Hydroxy-3,5-dibromobenzonitrile
Brominal
2,6-Dibromo-4-cyanophenol
Labuctril
4-Cyano-2,6-dibromophenol
Labuctril 25
Pardner
Brominil
Toplan
ME 4 Brominal
S 2132
Sabre
1-Cyano-3,5-dibromo-4-hydroxybenzene
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Work with Bromoxynil

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

3-Bromo-4-hydroxybenzonitrile2315-86-862 % similar 3,5-Dibromo-4-methoxybenzonitrile3336-39-857 % similar Ioxynil1689-83-452 % similar Chloroxynil1891-95-852 % similar 3,5-Difluoro-4-hydroxy-benzonitrile2967-54-652 % similar 4-Hydroxy-3,5-dimethylbenzonitrile4198-90-752 % similar 2,4,6-Tribromophenol118-79-650 % similar 5-Bromobenzene-1,3-dicarbonitrile160892-07-948 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia