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80269-97-2

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Basic Information
CAS No.: 80269-97-2
Name: 4-CHLORO-1-(2,4-DIMETHOXYPHENYL)BUTAN-1-ONE
Molecular Structure:
Molecular Structure of 80269-97-2 (4-CHLORO-1-(2,4-DIMETHOXYPHENYL)BUTAN-1-ONE)
Formula: C12H15ClO3
Molecular Weight: 242.702
Synonyms: Butyrophenone,4-chloro-2',4'-dimethoxy- (6CI,7CI);3-Chloropropyl 2,4-dimethoxyphenyl ketone;NSC 163129;
EINECS: 279-432-9
Density: 1.137 g/cm3
Melting Point: 58 °C
Boiling Point: 381.6 °C at 760 mmHg
Flash Point: 157.6 °C
PSA: 35.53000
LogP: 2.90550
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Specification

The 1-Butanone,4-chloro-1-(2,4-dimethoxyphenyl)- is an organic compound with the formula C12H15ClO3. The IUPAC name of this chemical is 4-chloro-1-(2,4-dimethoxyphenyl)butan-1-one. With the CAS registry number 80269-97-2, it is also named as 4-chloro-2',4'-dimethoxybutyrophenone.

Physical properties about 1-Butanone,4-chloro-1-(2,4-dimethoxyphenyl)- are: (1)ACD/LogP: 2.80; (2)ACD/LogD (pH 5.5): 2.8; (3)ACD/LogD (pH 7.4): 2.8; (4)ACD/BCF (pH 5.5): 79.16; (5)ACD/BCF (pH 7.4): 79.16; (6)ACD/KOC (pH 5.5): 795.38; (7)ACD/KOC (pH 7.4): 795.38; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 35.53 Å2; (11)Index of Refraction: 1.509; (12)Molar Refractivity: 63.75 cm3; (13)Molar Volume: 213.3 cm3; (14)Polarizability: 25.27×10-24cm3; (15)Surface Tension: 36.3 dyne/cm; (16)Density: 1.137 g/cm3; (17)Flash Point: 157.6 °C; (18)Enthalpy of Vaporization: 62.99 kJ/mol; (19)Boiling Point: 381.6 °C at 760 mmHg; (20)Vapour Pressure: 5.01E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCC(=O)c1ccc(OC)cc1OC
(2)InChI: InChI=1/C12H15ClO3/c1-15-9-5-6-10(12(8-9)16-2)11(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
(3)InChIKey: XWCCYSWTIUDHGA-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C12H15ClO3/c1-15-9-5-6-10(12(8-9)16-2)11(14)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
(5)Std. InChIKey: XWCCYSWTIUDHGA-UHFFFAOYSA-N