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CAS No.: | 134521-16-7 |
---|---|
Name: | Bis(4-cyanophenyl)methanol |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C15H10N2O |
Molecular Weight: | 234.257 |
Synonyms: | Bis(p-cyanophenyl)methanol;CGP 44645;4,4'-(hydroxymethanediyl)dibenzonitrile;benzonitrile, 4,4'-(hydroxymethylene)bis-; |
Density: | 1.27 g/cm3 |
Melting Point: | 158-159 °C |
Boiling Point: | 473.5 °C at 760 mmHg |
Flash Point: | 240.1 °C |
Appearance: | White or off-white crystalline powder |
PSA: | 67.81000 |
LogP: | 2.51166 |
4,4'-dicyanobenzophenone
4,4'-Methanol-bisbenzonitrile
Conditions | Yield |
---|---|
With sodium tetrahydroborate In methanol at 0℃; for 0.5h; | 100% |
With aluminium amalgam; ammonia | |
With sodium tetrahydroborate In methanol | |
With sodium tetrahydroborate In methanol | |
Stage #1: 4,4'-dicyanobenzophenone With sodium tetrahydroborate In methanol at 0 - 30℃; for 0.5h; Stage #2: With methanol; water; acetic acid pH=6.33; |
4-cyanobenzaldehyde
A
4,4'-dicyanobenzophenone
B
4,4'-Methanol-bisbenzonitrile
C
benzonitrile
Conditions | Yield |
---|---|
With rhodium(II) acetate; 1,3-bis-(diphenylphosphino)propane In toluene at 200℃; for 5.5h; Temperature; | A 10% B 6% C 30% |
4,4'-diaminobenzophenone
4,4'-Methanol-bisbenzonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium nitrite; aqueous hydrochloric acid; water / weiteres Reagens: Natriumcarbonat 2: amalgamated aluminium; ethanolic ammonia View Scheme |
bis(p-methylphenyl)-methanone
4,4'-Methanol-bisbenzonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: dihydrogen peroxide; hydrogen bromide / water; tetrachloromethane / 2 h / 20 °C / Irradiation 1.2: 48 h / 20 - 60 °C 2.1: sodium tetrahydroborate / methanol / 0.5 h / 0 °C View Scheme |
4-bromobenzenecarbonitrile
4-cyanobenzaldehyde
4,4'-Methanol-bisbenzonitrile
Conditions | Yield |
---|---|
Stage #1: 4-bromobenzenecarbonitrile With TurboGrignard In tetrahydrofuran at -15 - 20℃; for 2.25h; Stage #2: 4-cyanobenzaldehyde In tetrahydrofuran at -15 - 0℃; for 1.16667h; | 0.72 g |
4,4'-Methanol-bisbenzonitrile
4,4'-dicyanodiphenylbromomethane
Conditions | Yield |
---|---|
With hydrogen bromide In water; toluene at 60℃; for 2h; Heating / reflux; | 92% |
4,4'-Methanol-bisbenzonitrile
4-(alpha-chloro-4'-cyanobenzyl)-benzonitrile
Conditions | Yield |
---|---|
With hydrogenchloride; zinc(II) chloride In water; toluene at 40 - 65℃; for 4h; | 85% |
4,4'-Methanol-bisbenzonitrile
4,4'-dicyanobenzophenone
Conditions | Yield |
---|---|
With manganese(IV) oxide In chloroform at 20℃; for 5.5h; | 85% |
With nickel(II) triflate; cyclohexanone; 1,2-bis-(dicyclohexylphosphino)ethane In toluene at 110℃; for 12h; Schlenk technique; | 59% |
4,4'-Methanol-bisbenzonitrile
Conditions | Yield |
---|---|
With hydrogenchloride; nitrobenzene weiteres Reagens: Aethanol; Behandeln des nach mehreren Tagen isolierten Reaktionsprodukts mit aethanol. Ammoniak; | |
With hydrogenchloride; chloroform weiteres Reagens: Aethanol; Behandeln des nach mehreren Tagen isolierten Reaktionsprodukts mit aethanol. Ammoniak; |
4,4'-Methanol-bisbenzonitrile
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 20℃; Kinetics; electron pulse irradiation; |
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The Bis(4-cyanophenyl)methanol, with the CAS registry number 134521-16-7, has the systematic name of 4,4'-(hydroxymethanediyl)dibenzonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C15H10N2O.
The characteristics of Bis(4-cyanophenyl)methanol are as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 10; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 180; (8)ACD/KOC (pH 7.4): 180; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.81 Å2; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 66.738 cm3; (15)Molar Volume: 184.393 cm3; (16)Polarizability: 26.457×10-24cm3; (17)Surface Tension: 67.115 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 240.139 °C; (20)Enthalpy of Vaporization: 77.598 kJ/mol; (21)Boiling Point: 473.458 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(cc1)C(O)c2ccc(C#N)cc2
(2InChI: InChI=1/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
(3)InChIKey: JNJWXPZHWUOYRZ-UHFFFAOYAQ