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| CAS No.: | 3984-34-7 |
|---|---|
| Name: | 3-(4-Chlorobenzoyl)propionic acid |
| Article Data: | 70 |
| Molecular Structure: | |
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| Formula: | C10H9ClO3 |
| Molecular Weight: | 212.633 |
| Synonyms: | 4-(4-chlorophenyl)-4-oxo-butanoate;4-(4-chlorophenyl)-4-oxo-butanoic acid;4-(4-chlorophenyl)-4-oxobutanoic acid;Benzenebutanoic acid, 4-chloro-gamma-oxo-;3-(4-chlorobenzoyl) propionic acid; |
| EINECS: | 223-627-3 |
| Density: | 1.324 g/cm3 |
| Melting Point: | 129-132 °C |
| Boiling Point: | 408.8 °C at 760 mmHg |
| Flash Point: | 201 °C |
| Solubility: | insoluble in water |
| Appearance: | white to beige crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 54.37000 |
| LogP: | 2.38750 |
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Specification
The IUPAC name of 3-(4-Chlorobenzoyl)propionic acid is 4-(4-chlorophenyl)-4-oxobutanoic acid. With the CAS registry number 3984-34-7, it is also named as Benzenebutanoic acid, 4-chloro-gamma-oxo-. The product's categories are Aromatic Propionic Acids; Acids & Esters; Chlorine Compounds; C10; Carbonyl Compounds; Carboxylic Acids. Besides, it is white to beige crystalline powder, which should be stored in sealed, dark, ventilated and dry place. It is insoluble in water. In addition, its molecular formula is C10H9ClO3 and its molecular weight is 212.63.
The other characteristics of 3-(4-Chlorobenzoyl)propionic acid can be summarized as: (1)EINECS: 223-627-3; (2)ACD/LogP: 1.97; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.88; (5)ACD/LogD (pH 7.4): -0.92; (6)ACD/BCF (pH 5.5): 1.5; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 22.76; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 4; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 52 cm3; (15)Molar Volume: 160.5 cm3; (16)Surface Tension: 51.3 dyne/cm; (17)Density: 1.324 g/cm3; (18)Flash Point: 201 °C; (19)Melting point: 129-132 °C; (20)Enthalpy of Vaporization: 69.68 kJ/mol; (21)Boiling Point: 408.8 °C at 760 mmHg; (22)Vapour Pressure: 2.05E-07 mmHg at 25 °C.
Preparation of this product: this chemical can be prepared by Succinic acid anhydride and Chlorobenzene.
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This reaction needs AlCl3 at temperature of 120 °C. The reaction time is 4 hours. The yield is 62 %.
Uses of this product: it can be used to produce 5-(4-Chloro-phenyl)-3H-furan-2-one.
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This reaction needs Acetyl chloride by heating for 30 min. The yield is 82 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. Please avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(Cl)cc1)CCC(=O)O
(2)InChI: InChI=1/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
(3)InChIKey: AHVASTJJVAYFPY-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H9ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
(5)Std. InChIKey: AHVASTJJVAYFPY-UHFFFAOYSA-N