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Name	Cyclohexane,1,3-bis(isocyanatomethyl)-	EINECS	N/A
CAS No.	38661-72-2	Density	1.14 g/cm³
PSA	58.86000	LogP	1.46440
Solubility	N/A	Melting Point	N/A
Formula	C₁₀H₁₄N₂O₂	Boiling Point	294.4 °C at 760 mmHg
Molecular Weight	194.233	Flash Point	119.5 °C
Transport Information	UN 2206 6.1/PG 3	Appearance	N/A
Safety	23-26-36/37/39-45	Risk Codes	20/21/22-36/37/38
Molecular Structure		Hazard Symbols	Xn
Synonyms	1,3-Bis(bisisocyanatomethyl)cyclohexane;1,3-Bis(isocyanatomethyl)cyclohexane;1,3-Bis(methylisocyanate)cyclohexane;1,3-Dimethylcyclohexanew,w'-diisocyanate;Isocyanic acid,1,3-cyclohexylenedimethylene ester;AC1L1EDI;CID53172;SBB061672;AKOS000120106;	Article Data	13

Cyclohexane,1,3-bis(isocyanatomethyl)- Synthetic route

: 75-44-5
phosgene

: 2579-20-6
cis, trans-1,3-dimethylaminocyclohexane

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

Conditions

Conditions	Yield
Stage #1: cis, trans-1,3-dimethylaminocyclohexane With hydrogenchloride In chlorobenzene at 30 - 45℃; for 3.5h; Large scale; Stage #2: phosgene In chlorobenzene at 60℃; Large scale;	96.5%
Stage #1: cis, trans-1,3-dimethylaminocyclohexane With carbon dioxide In toluene at 25 - 30℃; for 1.33333h; Stage #2: phosgene In toluene at 25 - 90℃; for 23h;
Stage #1: cis, trans-1,3-dimethylaminocyclohexane With hydrogenchloride In water; toluene at 20℃; for 0.5h; Stage #2: phosgene With N,N-dimethyl-formamide In 5,5-dimethyl-1,3-cyclohexadiene at 140℃; for 5h; Solvent;
In 1,2-dichloro-benzene at 0 - 130℃; for 11h; Solvent; Temperature;

: 1,3-bis(methoxycarbonylaminomethyl)cyclohexane

A: 1-isocyanatomethyl-3-(methoxycarbonylaminomethyl)cyclohexane

B: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

Conditions

Conditions	Yield
With CARiACT Q50 at 150 - 375℃; under 9.976 Torr; for 0.5h;	A 11% B 84%

: 1,3-bis(methoxycarbonylaminomethyl)cyclohexane

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

Conditions

Conditions	Yield
With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given;
In methanol at 50℃; for 8.5h;	157.2 g
With CARiACT Q50 at 150 - 350℃; under 9.976 Torr; for 0.5h;	157.2 g

: 1,3-bis(ethoxycarbonylaminomethyl)cyclohexane

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

Conditions

Conditions	Yield
With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given;

: 748708-85-2
1,3-bis(methoxycarbonylaminomethyl)cyclohexane

: 1,3-bis(methoxycarbonylaminomethyl)cyclohexane

A monoisocyanate: monoisocyanate

B: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

Conditions

Conditions	Yield
	A 14.2 g (73.1%) B n/a

: 2579-20-6
cis, trans-1,3-dimethylaminocyclohexane

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium methylate; water / methanol; acetone / 5.5 h / 50 °C 2: CARiACT Q50 / 0.5 h / 150 - 350 °C / 9.98 Torr View Scheme

: 23117-36-4
1,4-cyclohexanedimethanol monoacrylate

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

: C21H32N2O5

Conditions

Conditions	Yield
With dibutyltin(II) dilaurate at 60℃; for 1.5h;	99%

: 2009-83-8
6-chloro-1-hexanol

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

: bis(6-chlorohexyl) (cyclohexane-1,3-diylbis(methylene))dicarbamate

Conditions

Conditions	Yield
With dibutyltin dilaurate In tetrahydrofuran at 0 - 20℃; Inert atmosphere;	95%

: 2038-03-1
4-(2-AMINOETHYL)MORPHOLINE

: 109-89-7
diethylamine

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

: 1-[3-(3,3-Diethyl-ureidomethyl)-cyclohexylmethyl]-3-(2-morpholin-4-yl-ethyl)-urea

Conditions

Conditions	Yield
With p-nitrophenyl(polystyrene)ketoxime 2.) CH2Cl2; 3.) toluene, 75 deg C; Yield given. Multistep reaction;

: 626-35-7
nitroacetic acid ethyl ester

: 38661-72-2
1,3-bis(isocyanatomethyl)-cyclohexane

: 391894-57-8
C18H28N4O10

Cyclohexane,1,3-bis(isocyanatomethyl)- Specification

The Cyclohexane,1,3-bis(isocyanatomethyl)- with CAS registry number of 38661-72-2 is also known as 1,3-Dimethylcyclohexanew,w'-diisocyanate. The IUPAC name is 1,3-Bis(isocyanatomethyl)cyclohexane. It belongs to product categories of Isocyanate Monomers; Monomers; Polymer Science. In addition, the formula is C₁₀H₁₄N₂O₂ and the molecular weight is 194.23. This chemical should be sealed in cool and dry place.

Physical properties about Cyclohexane,1,3-bis(isocyanatomethyl)- are: (1)ACD/LogP: 3.46; (2)ACD/LogD (pH 5.5): 3.46; (3)ACD/LogD (pH 7.4): 3.46; (4)ACD/BCF (pH 5.5): 249.22; (5)ACD/BCF (pH 7.4): 249.22; (6)ACD/KOC (pH 5.5): 1807.52; (7)ACD/KOC (pH 7.4): 1807.52; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.55; (11)Molar Refractivity: 53.89 cm³; (12)Molar Volume: 169 cm³; (13)Surface Tension: 44.4 dyne/cm; (14)Density: 1.14 g/cm³; (15)Flash Point: 119.5 °C; (16)Enthalpy of Vaporization: 53.41 kJ/mol; (17)Boiling Point: 294.4 °C at 760 mmHg; (18)Vapour Pressure: 0.00162 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe gas/fumes/vapour/spray. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CC(CC(C1)CN=C=O)CN=C=O
2. InChI: InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
3. InChIKey: XSCLFFBWRKTMTE-UHFFFAOYSA-N

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