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CAS No.: | 5345-30-2 |
---|---|
Name: | (2E)-3-[4-(METHYLSULFONYL)PHENYL]PROPENOIC ACID |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C10H10O4S |
Molecular Weight: | 226.253 |
Synonyms: | 4-(Methylsulphonyl)cinnamic acid; |
Density: | 1.356g/cm3 |
Melting Point: | 293-295 °C |
Boiling Point: | 465 °C at 760 mmHg |
Flash Point: | 235 °C |
Hazard Symbols: | Xi |
PSA: | 79.82000 |
LogP: | 2.26870 |
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The 2-Propenoic acid,3-[4-(methylsulfonyl)phenyl]-, with the CAS registry number 5345-30-2, is also known as 4-(Methylsulphonyl)cinnamic acid. This chemical's molecular formula is C10H10O4S and molecular weight is 226.249. What's more, its IUPAC name is called (2E)-3-[4-(Methylsulfonyl)phenyl]prop-2-enoic acid. When you are dealing with this chemical, you should be very careful. This chemical is irritating to the skin or other mucous membranes.
Physical properties about 2-Propenoic acid,3-[4-(methylsulfonyl)phenyl]- are: (1)ACD/LogP: 0.69; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 68.82 Å2; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 55.64 cm3; (13)Molar Volume: 166.8 cm3; (14)Surface Tension: 53.6 dyne/cm; (15)Density: 1.356 g/cm3; (16)Flash Point: 235 °C; (17)Enthalpy of Vaporization: 76.55 kJ/mol; (18)Boiling Point: 465 °C at 760 mmHg; (19)Vapour Pressure: 1.9E-09 mmHg at 25 °C; (20)Melting Point: 293-295 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccc(\C=C\C(=O)O)cc1)C
(2) InChI: InChI=1/C10H10O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
(3) InChIKey: UDUXYCSLRYYQNS-QPJJXVBHBS