CAS No.21963-41-7,(1S,2S)-1,2-Cyclohexanedicarboxylic Acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21963-41-7
Name:	(1S,2S)-1,2-Cyclohexanedicarboxylic Acid
Article Data:	8

Formula:	C₈H₁₂O₄
Molecular Weight:	172.181
Synonyms:	1,2-Cyclohexanedicarboxylic acid, trans-;
Density:	1.314 g/cm³
Melting Point:	184 °C
Boiling Point:	384.1 °C at 760 mmHg
Flash Point:	200.3 °C
PSA:	74.60000
LogP:	0.96200

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Specification

The 1,2-Cyclohexanedicarboxylicacid, (1S,2S)-, with the CAS registry number of 21963-41-7, is also known as 1,2-Cyclohexanedicarboxylic acid, trans-. It belongs to the product categories of Carboxylic Acids (Chiral); Chiral Building Blocks; Synthetic Organic Chemistry. This chemical's molecular formula is C₈H₁₂O₄ and molecular weight is 172.18. What's more, its systematic name is (1S,2S)-Cyclohexane-1,2-dicarboxylic acid.

Physical properties about the 1,2-Cyclohexanedicarboxylicacid, (1S,2S)- are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -3.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.92; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 39.88 cm³; (15)Molar Volume: 130.9 cm³; (16)Surface Tension: 57.8 dyne/cm; (17)Density: 1.314 g/cm³; (18)Flash Point: 200.3 °C; (19)Enthalpy of Vaporization: 69.46 kJ/mol; (20)Boiling Point: 384.1 °C at 760 mmHg; (21)Vapour Pressure: 5.78E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H]1[C@@H](C(=O)O)CCCC1
(2) InChI: InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m0/s1
(3) InChIKey: QSAWQNUELGIYBC-WDSKDSINBW