4-CHLORO-4'-METHOXYBUTYROPHENONE

The 4-Chloro-4'-methoxybutyrophenone, with the CAS registry number 40877-19-8, is also known as 1-Butanone, 4-chloro-1-(4-methoxyphenyl)-. Its EINECS registry number is 255-125-5. This chemical's molecular formula is C₁₁H₁₃ClO₂ and molecular weight is 212.67. Its IUPAC name and systematic name are the same which is called 4-chloro-1-(4-methoxyphenyl)butan-1-one. This chemical is off-white to grey or brownish crystalline powder.

Physical properties about this chemical are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 66.96; (6)ACD/BCF (pH 7.4): 66.96; (7)ACD/KOC (pH 5.5): 705.58; (8)ACD/KOC (pH 7.4): 705.58; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.514; (13)Molar Refractivity: 57.07 cm³; (14)Molar Volume: 189.3 cm³; (15)Surface Tension: 37 dyne/cm; (16)Density: 1.123 g/cm³; (17)Melting Point: 32-35 °C(lit.); (18)Flash Point: 145.5 °C; (19)Enthalpy of Vaporization: 58.78 kJ/mol; (20)Boiling Point: 343.9 °C at 760 mmHg; (21)Vapour Pressure: 6.82E-05 mmHg at 25°C.

Preparation of 4-Chloro-4'-methoxybutyrophenone: this chemical can be prepared by methoxybenzene and 4-chloro-butyryl chloride. This reaction will need reagent AlCl₃ and solvent CS₂. The reaction time is 2 hours with reaction temperature of 20 ℃. The yield is about 56.4%.

Uses of 4-Chloro-4'-methoxybutyrophenone: it can be heated to produce 3-(4-methoxy-phenyl)-1-phenyl-1,4,5,6-tetrahydro-pyridazine. This reaction will need solvent ethanol with reaction time of 3 hours. The yield is about 46.4%.

When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)C(=O)CCCCl
(2)InChI: InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3
(3)InChIKey: NGBTWDPPZFGUAY-UHFFFAOYSA-N