Chloroxynil

C₇H₃Cl₂NOCAS 1891-95-8188.01 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Phenol

Properties

Molecular formula: C₇H₃Cl₂NO
Molar mass: 188.01 g/mol
Exact mass: 186.9592 Da
Melting point: 144–145 °C
logP: 2.57Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed90.9% of notifiers
H311 Toxic in contact with skin90.9% of notifiers
H315 Causes skin irritation97.7% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H331 Toxic if inhaled90.9% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1891-95-8

SMILES

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

InChIKey

YRSSHOVRSMQULE-UHFFFAOYSA-N

InChI

InChI=1S/C7H3Cl2NO/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

4 names

Benzonitrile, 3,5-dichloro-4-hydroxy-
3,5-Dichloro-4-hydroxybenzonitrile
2,6-Dichloro-4-cyanophenol
4-Cyano-2,6-dichlorophenol

Work with Chloroxynil

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

4-Amino-3,5-dichlorobenzonitrile78473-00-457 % similar 3-Chloro-4-hydroxybenzonitrile2315-81-357 % similar 3,4-Dichlorobenzonitrile6574-99-854 % similar Ioxynil1689-83-452 % similar Bromoxynil1689-84-552 % similar 3,5-Difluoro-4-hydroxy-benzonitrile2967-54-652 % similar 4-Hydroxy-3,5-dimethylbenzonitrile4198-90-752 % similar 2,4,6-Trichlorophenol88-06-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dichlorophenyl isocyanate102-36-3 2,4-Dichlorophenyl isocyanate2612-57-9 3,5-Dichlorophenyl isocyanate34893-92-0 2,5-Dichlorobenzooxazole3621-81-6 2,6-Dichlorobenzoxazole3621-82-7 2,6-Dichlorophenyl isocyanate39920-37-1 2,3-Dichlorophenyl isocyanate41195-90-8 2,5-Dichlorophenyl isocyanate5392-82-5

Elsewhere

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