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Basic Information
CAS No.: 56159-70-7
Name: 2-CHLORO-3' 4'-DIMETHOXYBENZIL 97
Molecular Structure:
Molecular Structure of 56159-70-7 (2-CHLORO-3' 4'-DIMETHOXYBENZIL 97)
Formula: C16H13ClO4
Molecular Weight: 304.73
Synonyms: Ethanedione,(2-chlorophenyl)(3,4-dimethoxyphenyl)- (9CI);3,4-Dimethoxy-2'-chlorobenzil;2-Chloro-3',4'-dimethoxybenzil;
Density: 1.267 g/cm3
Melting Point: 119-123 °C(lit.)
Boiling Point: 467.8 °C at 760 mmHg
Flash Point: 188 °C
Appearance: Yellowish crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 52.60000
LogP: 3.42280
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Specification

The IUPAC name of 1,2-Ethanedione, 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)- is 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione. With the CAS registry number 56159-70-7, it is also named as 2-Chloro-3',4'-dimethoxybenzil. Besides, it is yellowish crystalline powder, which should be stored in sealed container in a cool, dry place. In addition, its molecular formula is C16H13ClO4 and molecular weight is 304.72502.

The other characteristics of 1,2-Ethanedione, 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)- can be summarized as: (1)ACD/LogP: 3.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.79; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 447.94; (6)ACD/BCF (pH 7.4): 447.94; (7)ACD/KOC (pH 5.5): 2750.1; (8)ACD/KOC (pH 7.4): 2750.1; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 79.49 cm3; (14)Molar Volume: 240.3 cm3; (15)Surface Tension: 44.9 dyne/cm; (16)Density: 1.267 g/cm3; (17)Flash Point: 188 °C; (18)Melting Point: 119-123 °C; (19)Enthalpy of Vaporization: 72.99 kJ/mol; (20)Boiling Point: 467.8 °C at 760 mmHg; (21)Vapour Pressure: 6.3E-09 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1ccccc1Cl)C(=O)c2ccc(OC)c(OC)c2
(2)InChI:InChI=1/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
(3)InChIKey:ULVSCSFZMZRZHJ-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
(5)Std. InChIKey:ULVSCSFZMZRZHJ-UHFFFAOYSA-N