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Merck
CN

59192

Isophorone diisocyanate

purum, mixture of stereo isomers, ≥95.0% (sum of isomers, GC)

Synonym(s):

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

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About This Item

Linear Formula:
OCNC6H7(CH3)3CH2NCO
Molecular Weight:
222.28
EC Number:
223-861-6
UNSPSC Code:
12162002
PubChem Substance ID:
24881362
Beilstein/REAXYS Number:
2726467
MDL number:
MFCD00064956

Key Documents

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InChI key

NIMLQBUJDJZYEJ-UHFFFAOYSA-N

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

SMILES string

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

grade

purum

assay

≥95.0% (sum of isomers, GC)

bp

158-159 °C/15 mmHg (lit.)

density

1.049 g/mL at 25 °C (lit.)

signalword

Danger

Hazard Classifications

Acute Tox. 1 Inhalation - Aquatic Chronic 2 - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

target_organs

Respiratory system

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 2

flash_point_f

325.4 °F - closed cup

flash_point_c

163 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

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Toshiyuki Ohtake et al.
Toxicology, 393, 9-14 (2017-11-05)
The skin sensitization potential of chemicals has been traditionally assessed using regulatory accepted in vivo methods, such as guinea pig maximization test or mouse local lymph node assays (LLNAs). A huge effort to reduce and replace the use of animals

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