Related Searches: Ethanone,1-[3-(trifluoromethyl)phenyl]-, Ethanone,1-(3-aminophenyl)-, Boronicacid, B-[3-(trifluoromethyl)phenyl]-, 2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-, 3-phenyl-1-propene, View all

Ethanone,1-[3-(trifluoromethyl)phenyl]-(CAS No. 349-76-8)

Ethanone,1-[3-(trifluoromethyl)phenyl]- C9H7F3O (cas 349-76-8) Molecular Structure

349-76-8 Structure

Identification and Related Records

【Name】
Ethanone,1-[3-(trifluoromethyl)phenyl]-
【Iupac name】
1-[3-(trifluoromethyl)phenyl]ethanone
【CAS Registry number】
349-76-8
【Synonyms】
Acetophenone,3'-(trifluoromethyl)- (7CI,8CI)
1-[3-(Trifluoromethyl)phenyl]-1-ethanone
1-[5-(Trifluoromethyl)phenyl]ethanone
3-Trifluoromethylphenyl methyl ketone
NSC59177
NSC 81888
m-(Trifluoromethyl)acetophenone
m-Trifluoromethylphenylmethyl ketone
【EINECS(EC#)】
206-490-4
【Molecular Formula】
C9H7F3O (Products with the same molecular formula)
【Molecular Weight】
188.15
【Inchi】
InChI=1/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3
【InChIKey】
ABXGMGUHGLQMAW-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=CC(=CC=C1)C(F)(F)F
【MOL File】
349-76-8.mol

Chemical and Physical Properties

【Appearance】
colorless liquid
【Density】
1.235
【Boiling Point】
198-200℃
【Refractive Index】
n20/D 1.4611(lit.)
【Flash Point】
83℃
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29147090
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:188.14649 [g/mol]
Molecular Formula:C9H7F3O
XLogP3:3
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:188.044899
MonoIsotopic Mass:188.044899
Topological Polar Surface Area:17.1
Heavy Atom Count:13
Formal Charge:0
Complexity:198
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Specification】

The 3'-(Trifluoromethyl)acetophenone?with cas registry number of 349-76-8 is a kind of clear colourless to very slightly yellow liquid which is also known as?3-Acetylbenzotrifluoride.?Both its systematic name and IUPAC name are the same which is called 1-[3-(trifluoromethyl)phenyl]ethanone. It has EINECS?registry number of 206-490-4. This chemical belongs to the following categories: Multisubstituted Benzene; Carbonyl Compounds; Aromatic Acetophenones & Derivatives (substituted); Organics; Benzene series.

The physical properties about this chemical are:?(1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 68.82; (6)ACD/BCF (pH 7.4): 68.82; (7)ACD/KOC (pH 5.5): 719.51; (8)ACD/KOC (pH 7.4): 719.51; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.446; (13)Molar Refractivity: 41.26 cm3; (14)Molar Volume: 154.4 cm3; (15)Surface Tension: 26.2 dyne/cm; (16)Density: 1.218 g/cm3; (17)Flash Point: 83.9 °C; (18)Enthalpy of Vaporization: 43.52 kJ/mol; (19)Boiling Point: 199 °C at 760 mmHg; (20)Vapour Pressure: 0.349 mmHg at 25°C ; (21)Refractive index: n20/D 1.4611(lit.).

Preparation of?3'-(Trifluoromethyl)acetophenone:?it can be prepared by?1-(3-trifluoromethyl-phenyl)-ethanol?with reagent CsSO4F and solvent acetonitrile at temperature of?30 - 35 ℃. The reaction time is about 1 hour with 88% yield.

Uses of?3'-(Trifluoromethyl)acetophenone:?it can?produce 2-bromo-1-(3-trifluoromethyl-phenyl)-ethanone?with reagents Br2 and solvent CHCl3 at ambient temperature. The reaction time is 1.5 hours with yield of 92.9%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. Therefore, wear suitable protective clothing, gloves and eye/face protection during using it. 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)C)c1;
(2)InChI: InChI=1/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3;
(3)InChIKey: ABXGMGUHGLQMAW-UHFFFAOYAB

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