2-Propenoic acid,3-[4-(methylsulfonyl)phenyl]- supplier

Name
(2E)-3-[4-(METHYLSULFONYL)PHENYL]PROPENOIC ACID
EINECS
CAS No. 5345-30-2
Article Data10
CAS DataBase
Density 1.356g/cm³
Solubility
Melting Point 293-295 °C
Formula C₁₀H₁₀O₄S
Boiling Point 465 °C at 760 mmHg
Molecular Weight 226.253
Flash Point 235 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 4-(Methylsulphonyl)cinnamic acid;
PSA 79.82000
LogP 2.26870

2-Propenoic acid,3-[4-(methylsulfonyl)phenyl]- Specification

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

Product Name

(2E)-3-[4-(METHYLSULFONYL)PHENYL]PROPENOIC ACID

2-Propenoic acid,3-[4-(methylsulfonyl)phenyl]- Specification

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