2,2-Bis(4-isocyanatophenyl)hexafluoropropane

C₁₇H₈F₆N₂O₂CAS 10224-18-7386.25 g/mol

Open in Covalent MOL file

Alkyl halide Isocyanate

Properties

Molecular formula: C₁₇H₈F₆N₂O₂
Molar mass: 386.25 g/mol
Exact mass: 386.0490 Da
logP: 5.03Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H331 Toxic if inhaled50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

10224-18-7

SMILES

C1=CC(=CC=C1C(C2=CC=C(C=C2)N=C=O)(C(F)(F)F)C(F)(F)F)N=C=O

InChIKey

QIPLQPPNURSGKC-UHFFFAOYSA-N

InChI

InChI=1S/C17H8F6N2O2/c18-16(19,20)15(17(21,22)23,11-1-5-13(6-2-11)24-9-26)12-3-7-14(8-4-12)25-10-27/h1-8H

Weigh it out

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

Work with 2,2-Bis(4-isocyanatophenyl)hexafluoropropane

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-(Trifluoromethyl)phenyl isocyanate1548-13-667 % similar p-Phenylene diisocyanate104-49-458 % similar 4-Fluorophenyl isocyanate1195-45-552 % similar 1-Isocyanato-4-[(trifluoromethyl)sulfanyl]benzene24032-84-651 % similar 4-(Trifluoromethoxy)phenyl isocyanate35037-73-151 % similar 4-Chlorophenyl isocyanate104-12-148 % similar 3-(Trifluoromethyl)phenyl isocyanate329-01-147 % similar 3,5-Bis(trifluoromethyl)phenyl isocyanate16588-74-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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