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Cas Database

Name	Anisoin	EINECS	204-330-8
CAS No.	119-52-8	Density	1.195 g/cm³
PSA	55.76000	LogP	2.62010
Solubility	Soluble in water, ethanol and acetone.	Melting Point	108-111 °C(lit.)
Formula	C₁₆H₁₆O₄	Boiling Point	459.373 °C at 760 mmHg
Molecular Weight	272.301	Flash Point	170.967 °C
Transport Information	N/A	Appearance	pale yellow to beige powder
Safety	22-24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	p-Anisoin(7CI,8CI);(?à)-p-Anisoin;1-Oxo-1,2-bis(p-methoxyphenyl)-2-hydroxyethane;2-Hydroxy-1,2-bis(4-methoxyphenyl)ethanone;4,4'-Dimethoxybenzoin;NSC 7960;NSC 8504;p,p'-Dimethoxybenzoin;	Article Data	153

Anisoin Synthetic route

: 28698-07-9
1,2-bis-(4-methoxyphenyl)-2-[(trimethylsilyl)oxy]ethanone

: 119-52-8
4,4'-dimethoxybenzoin

Conditions

Conditions	Yield
With methanol; 1,3-disulfonic acid imidazolium hydrogen sulfate at 20℃; for 0.0833333h; Green chemistry;	98%
With hydrogenchloride In tetrahydrofuran; water at 20℃;	9.27 g

: 123-11-5
4-methoxy-benzaldehyde

: 119-52-8
4,4'-dimethoxybenzoin

Conditions

Conditions	Yield
With 1,3-dimethylbenzimidazolium Iodide; 1,8-diazabicyclo[5.4.0]undec-7-ene In 1,4-dioxane for 1.5h; Heating;	95%
With N-(2-(3-mesityl-2,3-dihydro-1H-imidazol-1-yl)ethyl)-2-methylpropan-2-amine In tetrahydrofuran at 20℃; for 8h; Inert atmosphere;	94%
With sodium cyanide; cocamidopropyl betaine In ethanol; water at 55 - 65℃; for 0.666667h; Benzoin Condensation;	91%

: 1226-42-2
1,2-bis(4-methoxyphenyl)-1,2-ethanedione

: 119-52-8
4,4'-dimethoxybenzoin

Conditions

Conditions	Yield
With ammonium chloride; zinc In tetrahydrofuran at 20℃; for 1h;	94%
With water; zinc trifluoromethanesulfonate; zinc In 1,4-dioxane at 90℃; for 4h; Inert atmosphere; Schlenk technique; Green chemistry;	92%
With titanium(IV) iodide In acetonitrile at 0 - 20℃; for 5.3h; Reduction;	88%

: 4464-76-0, 39090-28-3, 39090-30-7, 42565-21-9, 66768-20-5, 122798-27-0
1,2-bis(4-methoxyphenyl)-1,2-ethanediol

: 119-52-8
4,4'-dimethoxybenzoin

Conditions

Conditions	Yield
With 1-butyl-3-methylimidazolium hydrogen sulfate; sodium bromate In water at 20℃; for 1.5h; Green chemistry;	80%
With magnesium sulfate; methyltrioxorhenium(VII) In acetonitrile for 2h; Heating;

: 90-96-0
bis(p-methoxyphenyl)methanone

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

A: 119-52-8
4,4'-dimethoxybenzoin

B: 1226-42-2
1,2-bis(4-methoxyphenyl)-1,2-ethanedione

Conditions

Conditions	Yield
With samarium; iodine at 50℃; for 1h;	A 78% B 16%
With samarium; chloro-trimethyl-silane at 80℃; for 4h; Product distribution; Further Variations:; Reagents; Temperatures; time;	A 53% B 35%
With samarium diiodide at 20℃; for 0.166667h;	A 48% B 36%

: 123-11-5
4-methoxy-benzaldehyde

A: 119-52-8
4,4'-dimethoxybenzoin

B: 1226-42-2
1,2-bis(4-methoxyphenyl)-1,2-ethanedione

Conditions

Conditions	Yield
With samarium; potassium iodide; copper(l) chloride In tetrahydrofuran at 20℃; for 3h; Inert atmosphere;	A 78% B 15%
With 1,8-diazabicyclo[5.4.0]undec-7-ene In dimethyl sulfoxide at 25℃; for 40h; Inert atmosphere;	A 52% B 9%

: 1226-42-2
1,2-bis(4-methoxyphenyl)-1,2-ethanedione

A: 119-52-8
4,4'-dimethoxybenzoin

B: 26692-68-2
2,3-Dihydroxy-1,2-bis-(4-methoxy-phenyl)-propan-1-one

Conditions

Conditions	Yield
With rongalite In water; N,N-dimethyl-formamide at 100℃; for 1.5h;	A 68% B n/a

: 123-11-5
4-methoxy-benzaldehyde

: 292638-85-8
acrylic acid methyl ester

A: 5447-74-5
methyl 3-(4-methoxybenzoyl)propionate

B: 119-52-8
4,4'-dimethoxybenzoin

Conditions

Conditions	Yield
With triethylamine; 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride In various solvent(s) at 80℃; for 14h; Stetter reaction;	A 68% B n/a

: 4464-76-0, 39090-28-3, 39090-30-7, 42565-21-9, 66768-20-5, 122798-27-0
1,2-bis(4-methoxyphenyl)-1,2-ethanediol

A: 119-52-8
4,4'-dimethoxybenzoin

B: 1226-42-2
1,2-bis(4-methoxyphenyl)-1,2-ethanedione

Conditions

Conditions	Yield
With hydrogenchloride; dichloro(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)manganese(II); dihydrogen peroxide In water; acetonitrile at 29.84℃; for 6h; pH=3; Inert atmosphere;	A 68% B 29%

: C12H15OPolS2

: 123-11-5
4-methoxy-benzaldehyde

A: 119-52-8
4,4'-dimethoxybenzoin

B: 1226-42-2
1,2-bis(4-methoxyphenyl)-1,2-ethanedione

Conditions

Conditions	Yield
Stage #1: C12H15OPolS2 With n-butyllithium In tetrahydrofuran at -35℃; for 2h; solid phase reaction; Stage #2: 4-methoxy-benzaldehyde In tetrahydrofuran; Petroleum ether at -35℃; solid phase reaction; Stage #3: With N-Bromosuccinimide In tetrahydrofuran; water	A 49% B 20%

Anisoin Specification

The Ethanone,2-hydroxy-1,2-bis(4-methoxyphenyl)-, with its CAS registry number 119-52-8, has the IUPAC name of 2-hydroxy-1,2-bis(4-methoxyphenyl)ethanone. And for being a kind of pale yellow to beige powder, it has the molecular formula of C₁₆H₁₆O₄ and the molecular weight of 272.3. When you are using it, do not breathe dust and then avoid contacting with skin and eyes.

The characteristics of Ethanone,2-hydroxy-1,2-bis(4-methoxyphenyl)- are as follows: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.07; (6)ACD/BCF (pH 7.4): 24.07; (7)ACD/KOC (pH 5.5): 339.25; (8)ACD/KOC (pH 7.4): 339.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 75.66 cm³; (15)Molar Volume: 227.9 cm³; (16)Polarizability: 29.99×10^-24cm³; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.194 g/cm³; (19)Flash Point: 171 °C; (20)Enthalpy of Vaporization: 75.85 kJ/mol; (21)Boiling Point: 459.4 °C at 760 mmHg; (22)Vapour Pressure: 3.11E-09 mmHg at 25°C; (23)Exact Mass: 272.104859; (24)MonoIsotopic Mass: 272.104859; (25)Topological Polar Surface Area: 55.8; (26)Heavy Atom Count: 20; (27)Complexity: 302; (28)Undefined Atom StereoCenter Count: 1; (29)Covalently-Bonded Unit Count: 1; (30)Feature 3D Acceptor Count: 4; (31)Feature 3D Donor Count: 1; (32)Feature 3D Ring Count: 2.

Production method of this chemical: 4-Methoxy-benzaldehyde could react to produce ethanone,2-hydroxy-1,2-bis(4-methoxyphenyl)-, and it happens in the reagent of aq. KCN and the solvent of ethanol.

Use of this chemical: Ethanone,2-hydroxy-1,2-bis(4-methoxyphenyl)- could react to produce a-bromo-4,4'-dimethoxy-deoxybenzoin, and this reaction could happen in the reagent of chloroform and PBr₃.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)OC)O
(2)InChI: InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3
(3)InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N

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