Name: 3,3'-DIMETHOXYBENZIL
SKU: 40101-17-5

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Basic Information

Molecular Structure:
CAS No.:	40101-17-5
Name:	3,3'-DIMETHOXYBENZIL
Article Data:	26

Formula:	C₁₆H₁₄O₄
Molecular Weight:	270.285
Synonyms:	Ethanedione,bis(3-methoxyphenyl)- (9CI);1,2-Bis(3-methoxyphenyl)-1,2-ethanedione;3,3'-Dimethoxybenzil;Bis(3-methoxyphenyl)ethanedione;
EINECS:	254-793-5
Density:	1.183 g/cm³
Melting Point:	82-84 °C(lit.)
Boiling Point:	442.2 °C at 760 mmHg
Flash Point:	197.5 °C
Solubility:	Insoluble in water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	52.60000
LogP:	2.76940

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Specification

The 1,2-Ethanedione,1,2-bis(3-methoxyphenyl)- is an organic compound with the formula C₁₆H₁₄O₄. The IUPAC name of this chemical is 1,2-bis(3-methoxyphenyl)ethane-1,2-dione. With the CAS registry number 40101-17-5, it is also named as Ethanedione, bis(3-methoxyphenyl)-. The product's categories are C15 to C38; Carbonyl Compounds; Ketones. Besides, it should be stored in a closed cool and dry place.

Physical properties about 1,2-Ethanedione,1,2-bis(3-methoxyphenyl)- are: (1)ACD/LogP: 3.71; (2)ACD/LogD (pH 5.5): 3.71; (3)ACD/LogD (pH 7.4): 3.71; (4)ACD/BCF (pH 5.5): 389.15; (5)ACD/BCF (pH 7.4): 389.15; (6)ACD/KOC (pH 5.5): 2486.64; (7)ACD/KOC (pH 7.4): 2486.64; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 52.6 Å²; (11)Index of Refraction: 1.566; (12)Molar Refractivity: 74.6 cm³; (13)Molar Volume: 228.3 cm³; (14)Polarizability: 29.57×10^-24cm³; (15)Surface Tension: 43.5 dyne/cm; (16)Density: 1.183 g/cm³; (17)Flash Point: 197.5 °C; (18)Enthalpy of Vaporization: 69.96 kJ/mol; (19)Boiling Point: 442.2 °C at 760 mmHg; (20)Vapour Pressure: 5.13E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 3,3'-Dimethoxy-benzoin. This reaction will need reagent Fe(NO₃)₃*9H₂O. The reaction time is 0.5 min. The yield is about 95%.

Uses of 1,2-Ethanedione,1,2-bis(3-methoxyphenyl)-: it can be used to produce 2,3-bis-(3-methoxy-phenyl)-1,4-diaza-spiro[4.5]deca-1,3-diene by heating. It will need reagent NH₄OAc, AcOH with reaction time of 1 hour. The yield is about 97%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C(=O)c1cc(OC)ccc1)c2cccc(OC)c2
(2)InChI: InChI=1/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
(3)InChIKey: PJGXOGKIVAJFTE-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C16H14O4/c1-19-13-7-3-5-11(9-13)15(17)16(18)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3
(5)Std. InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N