2,4,6-Trichlorophenyl isocyanate

C₇H₂Cl₃NOCAS 2505-31-9222.45 g/mol

Open in Covalent MOL file

Aryl halide Isocyanate

Properties

Molecular formula: C₇H₂Cl₃NO
Molar mass: 222.45 g/mol
Exact mass: 220.9202 Da
logP: 3.61Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed97.6% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

2505-31-9

SMILES

C1=C(C=C(C(=C1Cl)N=C=O)Cl)Cl

InChIKey

VDYWXVDWKFAUKE-UHFFFAOYSA-N

InChI

InChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

Weigh it out

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

Work with 2,4,6-Trichlorophenyl isocyanate

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

2,6-Dichlorophenyl isocyanate39920-37-169 % similar 3,5-Dichlorophenyl isocyanate34893-92-059 % similar 1,3,5-Trichloro-2-isothiocyanatobenzene22134-07-259 % similar 2,4-Dichlorophenyl isocyanate2612-57-958 % similar 2,5-Dichlorophenyl isocyanate5392-82-553 % similar 2-Chloro-6-methylphenyl isocyanate40398-01-452 % similar 3,4-Dichlorophenyl isocyanate102-36-348 % similar 3-Chlorophenyl isocyanate2909-38-848 % similar

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

Elsewhere

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