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117621-64-4

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Basic Information
CAS No.: 117621-64-4
Name: 4-(Z)-6-(2-O-CHLOROPHENYL-4-O-HYDROXYPHENYL-1,3-DIOXAN-CIS-5-YL)HEXENOIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 117621-64-4 (4-(Z)-6-(2-O-CHLOROPHENYL-4-O-HYDROXYPHENYL-1,3-DIOXAN-CIS-5-YL)HEXENOIC ACID)
Formula: C22H23ClO5
Molecular Weight: 402.875
Synonyms: 4-Hexenoicacid, 6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-, [2a,4a,5a(Z)]-;ICI 191606;ICI 192605;
Density: 1.262 g/cm3
Melting Point: 124-126 °C
Boiling Point: 540.1 °C at 760 mmHg
Flash Point: 280.4 °C
Hazard Symbols: Xn,N
Risk Codes: 22-50/53
Safety: 60-61
PSA: 75.99000
LogP: 5.25960
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Specification

The 4-Hexenoic acid,6-[(2R,4R,5S)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-,(4Z)-rel-, with the CAS registry number 117621-64-4, is also known as 4-Hexenoicacid, 6-[2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-, [2a,4a,5a(Z)]-. This chemical's molecular formula is C22H23ClO5 and molecular weight is 402.87. What's more, its systematic name is (4Z)-6-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Physical properties of 4-Hexenoic acid,6-[(2R,4R,5S)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]-,(4Z)-rel- are: (1)ACD/LogP: 4.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 1.95; (5)ACD/BCF (pH 5.5): 247.19; (6)ACD/BCF (pH 7.4): 3.86; (7)ACD/KOC (pH 5.5): 958.41; (8)ACD/KOC (pH 7.4): 14.98; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 106.8 cm3; (15)Molar Volume: 319.1 cm3; (16)Polarizability: 42.33×10-24 cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Density: 1.262 g/cm3; (19)Flash Point: 280.4 °C; (20)Enthalpy of Vaporization: 86.05 kJ/mol; (21)Boiling Point: 540.1 °C at 760 mmHg; (22)Vapour Pressure: 1.7×10-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O
(2)InChI: InChI=1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)/b2-1-/t15-,21+,22+/m0/s1
(3)InChIKey: WHUIENZXNGAHQI-YGPRPMEGSA-N