1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE

Product Information

Molecular Formula:
C10H14N2O2
Molecular Weight:
194.23
Description
Applications: 1,​3-​Bis(isocyanatomethyl​)​cyclohexane (Mixture of Cis and Trans) is a reactant used in the synthesis of ionic polyurethanes as a family of poly(ionic) liquids which efficiently can capture CO2 in an effort to curb emissions.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.Dangerous Goods Info: Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package.
Synonyms
1,3-bis(isocyanatomethyl)-cyclohexan; 1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE; 1,3-Bis(isocyanatomethyl)cyclohexane (cis and trans- mixture); 1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE, 99 % (MIXTURE OF CIS AND TRANS); 1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANEPRE-POLYMER;
IUPAC Name
1,3-bis(isocyanatomethyl)cyclohexane
Canonical SMILES
C1CC(CC(C1)CN=C=O)CN=C=O
InChI
InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChI Key
XSCLFFBWRKTMTE-UHFFFAOYSA-N
Melting Point
130 ℃
Flash Point
113 ℃ (C.C)
Purity
0.99
Density
1.101
Appearance
Colorless to Almost colorless clear liquid
Storage
0-10℃
Refractive Index
n20/D 1.485 (lit.)

Safety Information

Hazards
H302:
Harmful if swallowed.
H314:
Causes severe skin burns and eye damage.
H317:
May cause an allergic skin reaction.
H330:
Fatal if inhaled.
H334:
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335:
May cause respiratory irritation.
H413:
May cause long-lasting harmful effects to aquatic life.
Precautionary Statement
P260:
Do not breathe dust, fumes, gas, mist, vapours, spray.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353:
IF ON SKIN (or hair):
Take off immediately all contaminated clothing. [As modified by IV ATP].
Rinse skin with water/shower.
P304+P340+P310:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Immediately call a POISON CENTER or doctor/physician.
P305+P351+P338+P310:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
Immediately call a POISON CENTER or doctor/physician.
P342+P311:
If experiencing respiratory symptoms:
Call a POISON CENTER or doctor/physician.
P403+P233:
Store in a well ventilated place.
Keep container tightly closed.

Computed Properties

XLogP3
3.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
194.105527694 g/mol
Monoisotopic Mass
194.105527694 g/mol
Topological Polar Surface Area
58.9Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
239
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
JP-2022040149-A Adhesive composition and laminated film using it 2021-12-21
JP-2022033134-A Aqueous polyurethane dispersion and its preparation 2021-12-02
CN-114031744-A Diisocyanate carbomethoxycyclohexane composition, modified composition thereof and preparation method 2021-11-29
CN-114163612-A Closed polyisocyanate composition and preparation method and application thereof 2021-11-23
CN-113956486-A Long-chain branched polylactic acid-based copolymer and preparation method thereof 2021-11-11
CN-113913135-A (meth) acrylate adhesive composition 2021-10-26
CN-113881371-A Single-component second-order reaction water-based epoxy asphalt waterproof adhesive 2021-09-22
JP-2022022207-A A packaging material having a glittering printing layer and a method for manufacturing the same. 2021-09-13
CN-113427867-A Multilayer heat-resistant high-transparency degradable polylactic acid-based film 2021-08-16
CN-113561604-A Polylactic acid-based multifunctional multilayer composite agricultural mulching film and preparation method thereof 2021-08-16
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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