chempirical

Xylylene diisocyanate

C10H8N2O2CAS 25854-16-4188.19 g/mol

Open in Covalent MOL file
NONO
Isocyanate

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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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