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4098-71-9 molecular structure
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5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

ChemBase ID: 104206
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O
Canonical SMILES:
O=C=NCC1(C)CC(N=C=O)CC(C1)(C)C
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

Cite this record

CBID:104206 http://www.chembase.cn/molecule-104206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
IUPAC Traditional name
isophorone diisocyanate
Synonyms
3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate
ISOPHORONE DIISOCYANATE
5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
Isophorone diisocyanate
Isophorone diisocyanate, mixture of isomers
1,3,3-三甲基-5-异氰酸基-1-异氰酸甲基环己烷
异佛尔酮二异氰酸酯
异佛乐酮二异氰酸盐, 异构体混合物
CAS Number
4098-71-9
EC Number
223-861-6
MDL Number
MFCD00064956
Beilstein Number
2726467
PubChem SID
24859092
162092450
24881362
PubChem CID
169132

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.12597  LogD (pH = 7.4) 2.12597 
Log P 2.12597  Molar Refractivity 59.2514 cm3
Polarizability 23.115986 Å3 Polar Surface Area 58.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-60 °C expand Show data source
-60°C expand Show data source
Boiling Point
153°C/10mm expand Show data source
158 °C at 13 hPa expand Show data source
158-159 °C/15 mmHg(lit.) expand Show data source
Flash Point
155 °C (closed cup and DIN 51758) expand Show data source
163 °C expand Show data source
163°C(325°F) expand Show data source
325.4 °F expand Show data source
Auto Ignition Point
430 °C (806 °F) expand Show data source
Density
1.049 g/mL at 25 °C(lit.) expand Show data source
1.058 g/cm3 at 20 °C expand Show data source
1.061 expand Show data source
Refractive Index
1.4840 expand Show data source
n20/D 1.484 expand Show data source
n20/D 1.484(lit.) expand Show data source
Vapor Pressure
.0004 hPa at 20 °C expand Show data source
Vapor Density
7.67 (air = 1) expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
NQ9370000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2290 expand Show data source
UN2290 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
23-36/37/38-42/43-51/53 expand Show data source
R:23-36/37/38-42/43-51/53 expand Show data source
Safety Statements
26-28-38-45-61 expand Show data source
S:26-28-38-45-61 expand Show data source
EU Classification
T1 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
156 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H319-H331-H334-H335-H411 expand Show data source
H331-H315-H319-H317-H335-H334-H411 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338-P311 expand Show data source
P285-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2290 6.1/PG 3 expand Show data source
Purity
≥95.0% (sum of isomers, GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
OCNC6H7(CH3)3CH2NCO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155106 external link
(3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate) Mixture of stereoisomers. 1 ml = approx. 1.06 g
Sigma Aldrich - 317624 external link
Packaging
1 L in glass bottle
5, 250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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