CAS No.1979-29-9,2-(Trifluoromethoxy)benzoic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1979-29-9
Name:	2-(Trifluoromethoxy)benzoic acid
Article Data:	7

Formula:	C₈H₅F₃O₃
Molecular Weight:	206.121
Synonyms:	o-Anisicacid, a,a,a-trifluoro- (6CI,8CI);2-Trifluoromethoxybenzoic acid;
EINECS:	-0
Density:	1.447 g/cm³
Melting Point:	78 °C
Boiling Point:	231.6 °C at 760 mmHg
Flash Point:	93.9 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39-37/39
PSA:	46.53000
LogP:	2.28340

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Specification

The Benzoic acid,2-(trifluoromethoxy)-, with the cas registry number 1979-29-9, has the IUPAC name of 2-(trifluoromethoxy)benzoate. Its product categories are including Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts.

The physical properties of this chemical are as follows: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.03; (4)ACD/LogD (pH 7.4): -0.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 40.31 cm³; (15)Molar Volume: 142.3 cm³; (16)Polarizability: 15.98×10^-24 cm³; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 1.447 g/cm³; (19)Flash Point: 93.9 °C; (20)Enthalpy of Vaporization: 49.49 kJ/mol; (21)Boiling Point: 231.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0345 mmHg at 25°C; (23)Exact Mass: 205.011254; (24)MonoIsotopic Mass: 205.011254; (25)Topological Polar Surface Area: 49.4; (26)Heavy Atom Count: 14; (27)Formal Charge: -1; (28)Complexity: 209.

When you are dealing with this chemical, please be cautious. For being a kind of chemical irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)C(=O)[O-])OC(F)(F)F
(2)InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/p-1
(3)InChIKey: JMYSPFGUBNENSE-UHFFFAOYSA-M