Related Searches: Ethanone,1-(4-fluorophenyl)-, Ethanone,1-cyclopropyl-2-(2-fluorophenyl)-, 1-cyclopropyl-2-(2-fluorophenyl) ethanone, 1-(4-phenoxyphenyl)ethanone, 1-(2-hydroxy-4-methylphenyl)ethanone, View all

Ethanone,1-(4-fluorophenyl)-(CAS No. 403-42-9)

Ethanone,1-(4-fluorophenyl)- C8H7FO (cas 403-42-9) Molecular Structure

403-42-9 Structure

Identification and Related Records

【Name】
Ethanone,1-(4-fluorophenyl)-
【Iupac name】
1-(4-fluorophenyl)ethanone
【CAS Registry number】
403-42-9
【Synonyms】
Acetophenone,4'-fluoro- (6CI,7CI,8CI)
1-(4-Fluorophenyl)ethan-1-one
1-(4-Fluorophenyl)ethanone
1-Acetyl-4-fluorobenzene
4-Acetylfluorobenzene
4-Acetylphenyl fluoride
4-Fluorophenyl methyl ketone
4-Fluorophenylethanal
Methyl 4-fluorophenyl ketone
NSC 30635
p-Fluoroacetophenone
p-Fluorohypnone
p-Fluorophenyl methyl ketone
4-Fluoroacetophenone
【EINECS(EC#)】
206-960-9
【Molecular Formula】
C8H7FO (Products with the same molecular formula)
【Molecular Weight】
138.14
【Inchi】
InChI=1/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
【InChIKey】
ZDPAWHACYDRYIW-UHFFFAOYSA-N
【Canonical SMILES】
CC(=O)C1=CC=C(C=C1)F
【MOL File】
403-42-9.mol

Chemical and Physical Properties

【Appearance】
light yellow clear liquid.
【Density】
1.138
【Melting Point】
4℃
【Boiling Point】
196℃
【Vapour】
0.888mmHg at 25°C
【Refractive Index】
1.51-1.512
【Flash Point】
71℃
【Solubilities】
Slightly soluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29147090
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:138.138983 [g/mol]
Molecular Formula:C8H7FO
XLogP3:1.7
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:138.048093
MonoIsotopic Mass:138.048093
Topological Polar Surface Area:17.1
Heavy Atom Count:10
Formal Charge:0
Complexity:125
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:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S23
【HazardClass】
IRRITANT
【Hazard Note】

Irritant

【Safety】
Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36-23
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
WGK Germany:3
HazardClass:IRRITANT
Hazard Note:Irritant
HS Code:29147090
【Specification】

The 4-Fluoroacetophenone, with the?CAS registry number 403-42-9, has the IUPAC name of 1-(4-fluorophenyl)ethanone. For being a kind of clear colorless to slightly yellow liquid, this chemical is usually applied as the organic intermediate, such as for producing pesticide Epoxiconazole TC. Besides, its product categories are including Aromatic Acetophenones & Derivatives (substituted); Organics; ketone; Fluorobenzene; Benzenes; Adehydes, Acetals & Ketones; Fluorine Compounds; C7 to C8; Carbonyl Compounds; Ketones; Aceto.

The characteristics of this chemical are as follows: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 17.07; (9)Index of Refraction: 1.491; (10)Molar Refractivity: 36.27 cm3; (11)Molar Volume: 125.1 cm3; (12)Polarizability: 14.38×10-24 cm3; (13)Surface Tension: 32.8 dyne/cm; (14)Density: 1.103 g/cm3; (15)Flash Point: 73.6 °C; (16)Enthalpy of Vaporization: 43.29 kJ/mol; (17)Boiling Point: 196.7 °C at 760 mmHg; (18)Vapour Pressure: 0.393 mmHg at 25°C; (19)Exact Mass: 138.048093; (20)MonoIsotopic Mass: 138.048093; (21)Topological Polar Surface Area: 17.1; (22)Heavy Atom Count: 10; (23)Complexity: 125.

The production method of this chemical is below: 1-(4-fluoro-phenyl)-ethanol could react to produce 4-Fluoroacetophenone. This reaction could happen in the presence of the reagent of CrO3, acetic acid?and?water.

Use of this chemical: 4-Fluoroacetophenone could react to produce 1-(4-fluoro-phenyl)-ethanol. This reaction could happen in the presence of the reagent of NaBH4.

When you are dealing with this chemical, you should be very 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, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC=C(C=C1)F
(2)InChI: InChI=1S/C8H7FO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
(3)InChIKey: ZDPAWHACYDRYIW-UHFFFAOYSA-N?

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