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| CAS No.: | 99-02-5 |
|---|---|
| Name: | 3'-Chloroacetophenone |
| Article Data: | 168 |
| Molecular Structure: | |
|
|
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| Formula: | C8H7ClO |
| Molecular Weight: | 154.596 |
| Synonyms: | Acetophenone,3'-chloro- (7CI,8CI);1-(3-Chlorophenyl)ethanone;1-Acetyl-3-chlorobenzene;3-Chlorophenyl methyl ketone;Methyl 3-chlorophenylketone;m-Chloroacetophenone;3-Chloroacetophenone; |
| EINECS: | 202-721-8 |
| Density: | 1.184 g/cm3 |
| Boiling Point: | 228 °C at 760 mmHg |
| Flash Point: | 106.3 °C |
| Appearance: | clear colourless to yellow liquid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36/37/39-13-7/9 |
| PSA: | 17.07000 |
| LogP: | 2.54260 |
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Specification
The Ethanone,1-(3-chlorophenyl)-, with CAS registry number 99-02-5, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)Adehydes, Acetals & Ketones; (3)Chlorine Compounds; (4)C7 to C8; (5)Carbonyl Compounds; (6)Ketones. It has the systematic name of 1-(3-chlorophenyl)ethanone. This chemical is a kind of clear colourless to yellow liquid. What's more, its EINECS is 202-721-8.
Physical properties of Ethanone,1-(3-chlorophenyl)-: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.6; (6)ACD/BCF (pH 7.4): 47.6; (7)ACD/KOC (pH 5.5): 552.64; (8)ACD/KOC (pH 7.4): 552.64; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 41.17 cm3; (15)Molar Volume: 132.9 cm3; (16)Polarizability: 16.32×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Enthalpy of Vaporization: 46.46 kJ/mol; (19)Vapour Pressure: 0.0752 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(3-chloro-phenyl)-ethanol. This reaction will need reagents CrO3, acetic acid.
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Uses of Ethanone,1-(3-chlorophenyl)-: it can be used to produce 1,3,5-tris-(3-chloro-phenyl)-benzene. This reaction will need reagents methanol, dioxane, HCl.
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When you are using this chemical, please be cautious about it as the following:
The Trimesic acid irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed, so keep it away from food, drink and animal foodstuffs. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.You should keep its container tightly closed and in a well-ventilated place.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(Cl)ccc1)C
(2)InChI: InChI=1/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
(3)InChIKey: UUWJBXKHMMQDED-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
(5)Std. InChIKey: UUWJBXKHMMQDED-UHFFFAOYSA-N