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4-Chloro-4'-methoxybutyrophenone

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Name

4-Chloro-4'-methoxybutyrophenone

EINECS 255-125-5
CAS No. 40877-19-8 Density 1.123 g/cm3
PSA 26.30000 LogP 2.89690
Solubility N/A Melting Point 32-35 °C(lit.)
Formula C11H13ClO2 Boiling Point 159-163°C 2mm,343.9 °C at 760 mmHg
Molecular Weight 212.676 Flash Point 145.5 °C
Transport Information N/A Appearance off-white to grey or brownish crystalline powder
Safety 45-36/37/39-26 24 25 Risk Codes 34
Molecular Structure Molecular Structure of 40877-19-8 (4-CHLORO-4'-METHOXYBUTYROPHENONE) Hazard Symbols CorrosiveC
Synonyms

Butyrophenone,4-chloro-4'-methoxy- (6CI,7CI);3-Chloropropyl 4-methoxyphenyl ketone;4-Chloro-1-(4-methoxyphenyl)-1-butanone;4-Chloro-4'-methoxybutyrophenone;4-Methoxyphenyl 3-chloropropyl ketone;NSC 73121;

Article Data 28

4-Chloro-4'-methoxybutyrophenone Specification

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

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