4,4′,4′′-Triphenylmethane triisocyanate

C₂₂H₁₃N₃O₃CAS 2422-91-5367.36 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₂₂H₁₃N₃O₃
Molar mass: 367.36 g/mol
Exact mass: 367.0957 Da
Boiling point: 265 °C (at NaN Torr)
logP: 4.77Crippen estimate
Polar surface area: 88.3 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed70.8% of notifiers
H315 Causes skin irritation75.4% of notifiers
H317 May cause an allergic skin reaction75.4% of notifiers
H319 Causes serious eye irritation70.8% of notifiers
H330 Fatal if inhaled70.8% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation70.8% of notifiers

Aggregated from 65 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

2422-91-5

SMILES

O=C=Nc1ccc(C(c2ccc(N=C=O)cc2)c2ccc(N=C=O)cc2)cc1

InChIKey

LTIKIBFTASQKMM-UHFFFAOYSA-N

InChI

InChI=1S/C22H13N3O3/c26-13-23-19-7-1-16(2-8-19)22(17-3-9-20(10-4-17)24-14-27)18-5-11-21(12-6-18)25-15-28/h1-12,22H

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Names and synonyms

12 names

Benzene, 1,1′,1′′-methylidynetris[4-isocyanato-
Isocyanic acid, methylidynetri-p-phenylene ester
Methane, tris(p-isocyanatophenyl)-
1,1′,1′′-Methylidynetris[4-isocyanatobenzene]
Tris(4-isocyanatophenyl)methane
Tris(p-isocyanatophenyl)methane
4,4′,4′′-Triisocyanatotriphenylmethane
Methylidynetri-p-phenylene isocyanate
Triphenylmethane-4,4′,4′′-triyl triisocyanate
TTI
JQ 1
1-[Bis(4-isocyanatophenyl)methyl]-4-isocyanatobenzene

Work with 4,4′,4′′-Triphenylmethane triisocyanate

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

p-Phenylene diisocyanate104-49-471 % similar 4-Isopropylphenyl isocyanate31027-31-367 % similar 4-Chlorophenyl isocyanate104-12-158 % similar Phenyl isocyanate103-71-956 % similar Methylene diphenyl diisocyanate101-68-856 % similar 4-Fluorophenyl isocyanate1195-45-556 % similar 4-Bromophenyl isocyanate2493-02-956 % similar Diphenylmethane diisocyanate26447-40-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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