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CAS No.: | 71607-32-4 |
---|---|
Name: | Di-p-toluoyl-D-tartaric acid monohydrate |
Molecular Structure: | |
Formula: | C20H20O9 |
Molecular Weight: | 404.373 |
Synonyms: | Butanedioicacid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, (2R,3R)- (9CI);Butanedioicacid, 2,3-bis[(4-methylbenzoyl)oxy]-, monohydrate, [R-(R*,R*)]-; |
EINECS: | 1533716-785-6 |
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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The CAS registry number of Di-p-toluoyl-D-tartaric acid monohydrate is 71607-32-4. The IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid hydrate. In addition, the molecular formula is C20H20O9 and the molecular weight is 404.37. It is also called butanedioic acid,2,3-bis[(4-methylbenzoyl)oxy]-, hydrate (1:1), (2R,3R)-. What's more, it is a kind of white to light yellow crystal powder and belongs to the classes of Fine Chemical & Intermediates; Miscellaneous Biochemicals; Chiral Chemicals; Hydroxy Acids & Deriv.; Chiral Compound. And it should be stored in a cool and dry place.
Physical properties about Di-p-toluoyl-D-tartaric acid monohydrate are: (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)#H bond acceptors: 9; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 9; (8)Polar Surface Area: 136.43 Å2; (9)Flash Point: 368.7 °C; (10)Enthalpy of Vaporization: 105.65 kJ/mol; (11)Boiling Point: 686 °C at 760 mmHg; (12)Vapour Pressure: 9.23E-20 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
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-;/m1./s1
(3)InChIKey: FOTRUJUPLHRVNU-QNBGGDODBU