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CAS No.: | 102016-58-0 |
---|---|
Name: | 3-[4-(METHYLSULFANYL)PHENYL]ACRYLIC ACID |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C10H10O2S |
Molecular Weight: | 194.254 |
Synonyms: | Cinnamicacid, p-(methylthio)- (6CI);3-(4-Methylsulfanylphenyl)acrylic acid; |
Density: | 1.23 g/cm3 |
Melting Point: | 174-175 °C |
Boiling Point: | 362.8 °C at 760 mmHg |
Flash Point: | 173.2 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 62.60000 |
LogP: | 2.50630 |
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The systematic name of 2-Propenoic acid,3-[4-(methylthio)phenyl]- is (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoic acid. With the CAS registry number 102016-58-0, it is also named as 3-(4-Methylsulfanylphenyl)acrylic acid. The product's categories are Aromatic Cinnamic Acids; Esters and Derivatives. In addition, its molecular formula is C10H10O2S and its molecular weight is 194.25.
The other characteristics of 2-Propenoic acid,3-[4-(methylthio)phenyl]- can be summarized as: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/BCF (pH 5.5): 2.47; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 23.61; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 51.6 Å2; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 54.83 cm3; (14)Molar Volume: 157.4 cm3; (15)Polarizability: 21.74×10-24cm3; (16)Surface Tension: 52.6 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 173.2 °C; (19)Enthalpy of Vaporization: 64.24 kJ/mol; (20)Boiling Point: 362.8 °C at 760 mmHg; (21)Vapour Pressure: 6.71E-06 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)\C=C\c1ccc(SC)cc1
(2)InChI: InChI=1/C10H10O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
(3)InChIKey: AHBHKZCSIUIANZ-QPJJXVBHBD
(4)Std. InChI: InChI=1S/C10H10O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
(5)Std. InChIKey: AHBHKZCSIUIANZ-QPJJXVBHSA-N