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Acetic acid, 2-[[4-(trifluoromethyl)phenyl]thio]-

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Name

Acetic acid, 2-[[4-(trifluoromethyl)phenyl]thio]-

EINECS N/A
CAS No. 102582-93-4 Density 1.44 g/cm3
PSA 62.60000 LogP 2.88210
Solubility N/A Melting Point 114-118 °C(lit.)
Formula C9H7F3O2S Boiling Point 252.2 °C at 760 mmHg
Molecular Weight 236.215 Flash Point 106.3 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 102582-93-4 (4-(TRIFLUOROMETHYLTHIO)PHENYLACETIC ACID) Hazard Symbols IrritantXi
Synonyms

Aceticacid, [[4-(trifluoromethyl)phenyl]thio]- (9CI);Benzeneacetic acid, 4-[(trifluoromethyl)thio]-;

Article Data 1

Acetic acid, 2-[[4-(trifluoromethyl)phenyl]thio]- Specification

The Acetic acid, 2-[[4-(Trifluoromethyl)phenyl]thio]-, with the CAS registry number 102582-93-4, is also known as Benzeneacetic acid, 4-[(trifluoromethyl)thio]-. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; C9; Carbonyl Compounds; Carboxylic Acids. This chemical's molecular formula is C9H7F3O2S and molecular weight is 236.21. What's more, its IUPAC name is 2-[4-(Trifluoromethylsulfanyl)phenyl]acetic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should avoid contact with oxidant. Besides, you should ensure the work place is well-ventilated.

Physical properties about Acetic acid, 2-[[4-(Trifluoromethyl)phenyl]thio]- are: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.31; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 50.66 cm3; (15)Molar Volume: 163.7 cm3; (16) Polarizability: 20.08×10-24 cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 106.3 °C; (20)Enthalpy of Vaporization: 51.73 kJ/mol; (21)Boiling Point: 252.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0102 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)Sc1ccc(cc1)CC(=O)O
(2) InChI: InChI=1/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
(3) InChIKey: BFDKCZMYQOSTJG-UHFFFAOYAP

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