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3,3'-Diindolylmethane
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Name

3,3'-Diindolylmethane

 EINECS 100-201-5
CAS No. 1968-05-4 Density 1.271 g/cm3
PSA 31.58000 LogP 4.24000
Solubility N/A Melting Point 167 °C
Formula C17H14N2 Boiling Point 504.8 °C at 760 mmHg
Molecular Weight 246.312 Flash Point 232.5 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1968-05-4 (3,3'-Diindolylmethane) Hazard Symbols Xi
Synonyms

Indole,3,3'-methylenedi- (6CI,7CI,8CI);3,3'-Bisindolylmethane;3,3'-Methylenebis-1H-indole;Arundine;Bis(1H-indol-3-yl)methane;Bis(3-indolyl)methane;HB 236;DIINDOLYMETHANE;

Article Data 105

3,3'-Diindolylmethane Synthetic route

120-72-9

indole

50-00-0

formaldehyd

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With acetic acid In water at 90℃; for 5h;98%
With 4,4'-(propane-1,3-diyl)bis(1-methyl-1,4-diazabicyclo-[2.2.2]octane-1,4-diium) tetra-hydrogensulfate In water at 20℃; for 2h; Green chemistry;98%
In water at 100℃; for 0.333333h; Temperature; Time; Microwave irradiation;98%
120-72-9

indole

ethanolic ethoxymethanol

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With iron(III) sulphate monohydrate In ethanol at 20℃; for 10h;96%
120-72-9

indole

100-97-0

hexamethylenetetramine

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
Stage #1: indole; hexamethylenetetramine With indium(III) chloride In isopropyl alcohol at 20℃; for 8h;
Stage #2: With water In isopropyl alcohol at 80℃; for 0.5h;		92%
With indium(III) chloride In isopropyl alcohol at 80℃; for 8h;92%
Stage #1: indole; hexamethylenetetramine With [bmim]BF4 at 60℃; for 5h;
Stage #2: With water at 80℃; for 0.5h; Further stages.;		78%
120-72-9

indole

109-87-5

Dimethoxymethane

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With povidone-phosphotungstic acid catalyst In dichloromethane at 25℃; for 1h; Friedel-Crafts Alkylation; Inert atmosphere;92%
120-72-9

indole

5457-31-8

(3-indolylmethyl)trimethylammonium iodide

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
In water at 80℃; Sealed tube; Green chemistry; regioselective reaction;92%
60122-38-5

indol-3-ylmethylthio-β-propionic acid

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With sodium hydroxide for 2h; Heating;90%
60122-35-2

indol-3-ylmethylthioacetic acid

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With sodium hydroxide for 2h; Heating;90%
Multi-step reaction with 2 steps
1: 74 percent / sodium hydroxide / H2O / 0.75 h / 70 - 80 °C
2: 90 percent / aq.sodium hydroxide (50percent) / 2 h / Heating
View Scheme
120-72-9

indole

67-56-1

methanol

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; potassium tert-butylate at 150℃; for 12h; Reagent/catalyst; Concentration; Inert atmosphere; Schlenk technique;86%
With sodium perchlorate; 2,6-di-O-methyl-β-cyclodextrin In water Ambient temperature; electrolysis;74%
With sodium triflate at 80℃; for 24h; Reagent/catalyst; Temperature; Concentration;70%
With C37H36Cl2NPRuS2; potassium hydroxide In toluene at 135℃; for 18h; Inert atmosphere;68%
120-72-9

indole

6000-43-7

2-aminoethanoic acid hydrochloride

1968-05-4

3,3'-diindolylmethane

Conditions
ConditionsYield
With phosphotungstic acid 44-hydrate; alloxan monohydrate In N,N-dimethyl-formamide at 110℃;86%
456-27-9

4-nitrobenzenediazonium tetrafluoroborate

114648-74-7

3-((1H-indol-3-yl)methyl)-1,2-dimethyl-1H-indole

A

1968-05-4

3,3'-diindolylmethane

B

53330-79-3

3-(4-nitro-phenylazo)-indole

C

1,2-dimethyl-3-(p-nitrophenylazo)indole

Conditions
ConditionsYield
In ethanol; waterA 34%
B 83%
C 85%

3,3'-Diindolylmethane Specification

The 3,3'-Diindolylmethane, with the CAS registry number 1968-05-4, has systematic name of 3,3'-methanediylbis(1H-indole). And its IUPAC name is 3-(1H-indol-3-ylmethyl)-1H-indole. Being a kind of white crystalline powder, it could be used as the pharmaceutical intermediates and could be used to treat Recurring Respiratory Papillomatosis currently. Besides, its product categories are including Indoles and derivatives; IndoleDerivative; Indoline & Oxindole; Indoles; Simple Indoles. When you are using this chemical, you should be careful. Do not breathe dust and try to avoid contacting with skin and eyes.

The characteristics of this chemical are as below: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 711.3; (6)ACD/BCF (pH 7.4): 711.32; (7)ACD/KOC (pH 5.5): 3829.12; (8)ACD/KOC (pH 7.4): 3829.21; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.86; (13)Index of Refraction: 1.765; (14)Molar Refractivity: 80.11 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 31.76 ×10-24 cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 232.5 °C; (20)Enthalpy of Vaporization: 74.5 kJ/mol; (21)Boiling Point: 504.8 °C at 760 mmHg; (22)Vapour Pressure: 8.07E-10 mmHg at 25°C; (23)Exact Mass: 246.115698; (24)MonoIsotopic Mass: 246.115698; (25)Topological Polar Surface Area: 31.6; (26)Heavy Atom Count: 19; (27)Complexity: 286.
 
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
(2)InChI: InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
(3)InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N 

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