Xylylene diisocyanate

C₁₀H₈N₂O₂CAS 25854-16-4188.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₈N₂O₂
Molar mass: 188.19 g/mol
Exact mass: 188.0586 Da
logP: 1.36Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled81.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

25854-16-4

SMILES

C1=CC=C(C(=C1)CN=C=O)CN=C=O

InChIKey

FKTHNVSLHLHISI-UHFFFAOYSA-N

InChI

InChI=1S/C10H8N2O2/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h1-4H,5-6H2

Weigh it out

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

Names and synonyms

8 names

Benzene, bis(isocyanatomethyl)-
Isocyanic acid, phenylenedimethylene ester
Bis(isocyanatomethyl)benzene
ω,ω′-Diisocyanatodimethylbenzene
Phenylenedimethylene isocyanate
XDI
Diisocyanatomethylbenzene
p-Xylene bis-isocyanate

Work with Xylylene diisocyanate

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

1-(Isocyanatomethyl)-2-methylbenzene56651-58-270 % similar Benzyl isocyanate3173-56-664 % similar m-Xylylene diisocyanate3634-83-156 % similar Phenethyl isocyanate1943-82-450 % similar 2-Ethylphenyl isocyanate40411-25-448 % similar 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-347 % similar 1-(Isocyanatomethyl)-4-methylbenzene56651-57-147 % similar 3-Methylbenzyl isocyanate61924-25-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(1H-Pyrazol-4-yl)benzoic acid1017794-47-6 4-(1H-Imidazol-2-yl)benzoic Acid108035-45-6 3-(1H-Imidazol-1-yl)benzoic acid108035-47-8 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-2 1-Phenyl-1H-pyrazole-4-carboxylic acid1134-50-5 3-(4-Hydroxyphenyl)-2(1H)-pyrazinone126247-63-0 2-(1H-Imidazol-1-yl)benzoic acid159589-67-0 4-(1H-Pyrazol-1-yl)benzoic acid16209-00-0

Elsewhere

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