Product Name

  • Name

    1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE

  • EINECS
  • CAS No. 38661-72-2
  • Article Data13
  • CAS DataBase
  • Density 1.14 g/cm3
  • Solubility
  • Melting Point
  • 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
  • Safety 23-26-36/37/39-45
  • Risk Codes 20/21/22-36/37/38
  • Molecular Structure Molecular Structure of 38661-72-2 (1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE)
  • Hazard Symbols HarmfulXn
  • 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;
  • PSA 58.86000
  • LogP 1.46440

Synthetic route

phosgene
75-44-5

phosgene

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

cis, trans-1,3-dimethylaminocyclohexane

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

1,3-bis(isocyanatomethyl)-cyclohexane

Conditions
ConditionsYield
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

1,3-bis(methoxycarbonylaminomethyl)cyclohexane

A

1-isocyanatomethyl-3-(methoxycarbonylaminomethyl)cyclohexane

1-isocyanatomethyl-3-(methoxycarbonylaminomethyl)cyclohexane

B

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

1,3-bis(isocyanatomethyl)-cyclohexane

Conditions
ConditionsYield
With CARiACT Q50 at 150 - 375℃; under 9.976 Torr; for 0.5h;A 11%
B 84%
1,3-bis(methoxycarbonylaminomethyl)cyclohexane

1,3-bis(methoxycarbonylaminomethyl)cyclohexane

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

1,3-bis(isocyanatomethyl)-cyclohexane

Conditions
ConditionsYield
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

1,3-bis(ethoxycarbonylaminomethyl)cyclohexane

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

1,3-bis(isocyanatomethyl)-cyclohexane

Conditions
ConditionsYield
With boron trichloride; triethylamine In benzene for 0.5h; Heating; Yield given;
1,3-bis(methoxycarbonylaminomethyl)cyclohexane
748708-85-2

1,3-bis(methoxycarbonylaminomethyl)cyclohexane

1,3-bis(methoxycarbonylaminomethyl)cyclohexane

1,3-bis(methoxycarbonylaminomethyl)cyclohexane

A

monoisocyanate

monoisocyanate

B

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

1,3-bis(isocyanatomethyl)-cyclohexane

Conditions
ConditionsYield
A 14.2 g (73.1%)
B n/a
...Expand
cis, trans-1,3-dimethylaminocyclohexane
2579-20-6

cis, trans-1,3-dimethylaminocyclohexane

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

1,3-bis(isocyanatomethyl)-cyclohexane

Conditions
ConditionsYield
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
1,4-cyclohexanedimethanol monoacrylate
23117-36-4

1,4-cyclohexanedimethanol monoacrylate

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

1,3-bis(isocyanatomethyl)-cyclohexane

C21H32N2O5

C21H32N2O5

Conditions
ConditionsYield
With dibutyltin(II) dilaurate at 60℃; for 1.5h;99%
6-chloro-1-hexanol
2009-83-8

6-chloro-1-hexanol

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

1,3-bis(isocyanatomethyl)-cyclohexane

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

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

Conditions
ConditionsYield
With dibutyltin dilaurate In tetrahydrofuran at 0 - 20℃; Inert atmosphere;95%
4-(2-AMINOETHYL)MORPHOLINE
2038-03-1

4-(2-AMINOETHYL)MORPHOLINE

diethylamine
109-89-7

diethylamine

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

1,3-bis(isocyanatomethyl)-cyclohexane

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

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

Conditions
ConditionsYield
With p-nitrophenyl(polystyrene)ketoxime 2.) CH2Cl2; 3.) toluene, 75 deg C; Yield given. Multistep reaction;
...Expand
nitroacetic acid ethyl ester
626-35-7

nitroacetic acid ethyl ester

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

1,3-bis(isocyanatomethyl)-cyclohexane

C18H28N4O10
391894-57-8

C18H28N4O10

N-methyl-1,1,2,2,3,3,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulphonamide
34454-97-2

N-methyl-1,1,2,2,3,3,4,4-nonafluoro-N-(2-hydroxyethyl)butane-1-sulphonamide

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

1,3-bis(isocyanatomethyl)-cyclohexane

C17H22F9N3O5S

C17H22F9N3O5S

Conditions
ConditionsYield
dibutyltin(II) dilaurate In hexane at 20 - 55℃;
6-chloro-1-hexanol
2009-83-8

6-chloro-1-hexanol

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

1,3-bis(isocyanatomethyl)-cyclohexane

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

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

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dibutyltin dilaurate / tetrahydrofuran / 0 - 20 °C / Inert atmosphere
2: sodium azide / N,N-dimethyl-formamide / 80 °C
View Scheme

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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