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m-(Trifluoromethyl)benzamide

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Name

m-(Trifluoromethyl)benzamide

EINECS 217-289-6
CAS No. 1801-10-1 Density 1.335 g/cm3
PSA 43.09000 LogP 2.50460
Solubility N/A Melting Point 124-127 °C(lit.)
Formula C8H6F3NO Boiling Point 241.3 °C at 760 mmHg
Molecular Weight 189.137 Flash Point 99.7 °C
Transport Information N/A Appearance White to light yellow crystal powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1801-10-1 (3-(TRIFLUOROMETHYL)BENZAMIDE) Hazard Symbols IrritantXi
Synonyms

3-(trifluoromethyl)benzamide;3-(trifluoromethyl)-;

Article Data 27

m-(Trifluoromethyl)benzamide Specification

The CAS register number of m-(Trifluoromethyl)benzamide is 1801-10-1. It also can be called as 3-(trifluoromethyl)- and the IUPAC about this chemical is 3-(trifluoromethyl)benzamide. The molecular formula about this chemical is C8H6F3NO and the molecular weight is 189.13. It belongs to the following product categories which include Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Amides; Carbonyl Compounds; Organic Building Blocks and so on.

Physical properties about m-(Trifluoromethyl)benzamide are: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): 1.8; (3)ACD/LogD (pH 7.4): 1.8; (4)ACD/BCF (pH 5.5): 13.65; (5)ACD/BCF (pH 7.4): 13.65; (6)ACD/KOC (pH 5.5): 226.03; (7)ACD/KOC (pH 7.4): 226.03; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 20.31 Å2; (12)Index of Refraction: 1.478; (13)Molar Refractivity: 40.16 cm3; (14)Molar Volume: 141.6 cm3; (15)Polarizability: 15.92x10-24cm3; (16)Surface Tension: 32.7 dyne/cm; (17)Density: 1.335 g/cm3; (18)Flash Point: 99.7 °C; (19)Enthalpy of Vaporization: 47.83 kJ/mol; (20)Boiling Point: 241.3 °C at 760 mmHg; (21)Vapour Pressure: 0.0361 mmHg at 25 °C.

Preparation: this chemical can be prepared by 1-bromo-3-trifluoromethyl-benzene and carbon monoξde. This reaction will need catalytic agent Pd(OAc)2 and reagent DMAP, formamide and Pph3. The reaction time is 18 hour(s) with reaction temperature of 120 °C and pressure 3750.3. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use this chemical, 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)c1cccc(C(=O)N)c1
(2)InChI: InChI=1/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
(3)InChIKey: XBGXGCOLWCMVOI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H6F3NO/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
(5)Std. InChIKey: XBGXGCOLWCMVOI-UHFFFAOYSA-N

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