2-(Trifluoromethyl)phenylthioacetic acid supplier

Name
(2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID
EINECS
CAS No. 13334-00-4
Article Data1
CAS DataBase
Density 1.44 g/cm³
Solubility
Melting Point
Formula C₉H₇F₃O₂S
Boiling Point 307.6 °C at 760 mmHg
Molecular Weight 220.21
Flash Point 139.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, [(a,a,a-trifluoro-o-tolyl)thio]- (8CI);Acetic acid,[[2-(trifluoromethyl)phenyl]thio]- (9CI);
PSA 52.32000
LogP 3.13330

2-(Trifluoromethyl)phenylthioacetic acid Specification

The Acetic acid,2-[[2-(trifluoromethyl)phenyl]thio]-, with CAS registry number 13334-00-4, has the systematic name of {[3-(trifluoromethyl)phenyl]sulfanyl}acetic acid. Besides this, it is also called (2-Trifluoromethyl-phenylthio)-acetic acid. And the chemical formula of this chemical is C₉H₇F₃O₂S.

Physical properties of Acetic acid,2-[[2-(trifluoromethyl)phenyl]thio]-: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.05; (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^-24cm³; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.44 g/cm³; (19)Flash Point: 139.8 °C; (20)Enthalpy of Vaporization: 57.89 kJ/mol; (21)Boiling Point: 307.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000311 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(SCC(=O)O)ccc1
(2)InChI: InChI=1/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
(3)InChIKey: YBUZSRSMQIEFBR-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
(5)Std. InChIKey: YBUZSRSMQIEFBR-UHFFFAOYSA-N

Product Name

(2-TRIFLUOROMETHYL-PHENYLTHIO)-ACETIC ACID

2-(Trifluoromethyl)phenylthioacetic acid Specification

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