CAS No.71607-31-3,DI-P-TOLUOYL-D-TARTARIC ACID MONOHYDRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	71607-31-3
Name:	DI-P-TOLUOYL-D-TARTARIC ACID MONOHYDRATE

Formula:	C₂₀H₂₀O₉
Molecular Weight:	404.373
Synonyms:	Butanedioicacid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, (2S,3S)- (9CI);Butanedioicacid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, [S-(R,R)]-;
EINECS:	251-132-2
Melting Point:	163-165 °C(lit.)
Boiling Point:	686 °C at 760 mmHg
Flash Point:	368.7 °C
Appearance:	White or off-white crystalline powder
Safety:	24/25
PSA:	136.43000
LogP:	2.15930

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Specification

This chemical is called Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)-, and its CAS registry number is 71607-31-3. With the molecular formula of C₂₀H₂₀O₉, its product categories are Pharmaceutical Intermediates; Chiral; Hydroxy Acids & Deriv.

Other characteristics of the Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2S,3S)- can be summarised as followings: (1)ACD/LogP: 5.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 136.43 Å²; (13)Flash Point: 368.7 °C; (14)Enthalpy of Vaporization: 105.65 kJ/mol; (15)Boiling Point: 686 °C at 760 mmHg; (16)Vapour Pressure: 9.23E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O[C@@H]([C@H](OC(=O)c1ccc(C)cc1)C(O)=O)C(O)=O)c2ccc(C)cc2.O
2.InChI: InChI=1/C20H18O8.H2O/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);1H2/t15-,16-;/m0./s1
3.InChIKey: FOTRUJUPLHRVNU-MOGJOVFKBT