CAS 4098-71-9|isophorone diisocyanate|ISOPHORONE DIISOCYANATE|5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane|3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate|1,3,3-三甲基-5-异氰...

General Information

Structure

Molecular Formula

C₁₂H₁₈N₂O₂

Molecular Mass

222.28352

Exact Mass

222.13682783

Charge

InChI

InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

InChIKey

NIMLQBUJDJZYEJ-UHFFFAOYSA-N

Canonic Smiles

O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C

Isomeric Smiles

CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O

Calculated Properties

JChem

LogD (pH = 7.4)

2.13

LogD (pH = 5.5)

2.13

Log P

2.13

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-4.33

Polar Surface Area

58.86

Polarizability

24.05

Molar Refractivity

59.25

LOG S

-2.35

Data Source

Names and Identifiers

Synonyms

ISOPHORONE DIISOCYANATE3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate1,3,3-三甲基-5-异氰酸基-1-异氰酸甲基环己烷5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexaneIsophorone diisocyanate异佛尔酮二异氰酸酯异佛乐酮二异氰酸盐, 异构体混合物Isophorone diisocyanate, mixture of isomersIsophorone diamine diisocyanateisophorone diisocyanateIsocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) esterIsophorone diisocyanate3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanateIPDI

IUPAC Traditional name

isophorone diisocyanate

IUPAC name

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

Names and Identifiers

Registration numbers

EC Number

223-861-6

CAS Number

4098-71-9

PubChem SID

248590921620924502488136285240190