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1577-03-3

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Basic Information
CAS No.: 1577-03-3
Name: 1-(4-Chlorophenyl)-4,4-dimethylpent-1-en-3-one
Article Data: 7
Molecular Structure:
Molecular Structure of 1577-03-3 (1-(4-Chlorophenyl)-4,4-dimethylpent-1-en-3-one)
Formula: C13H15ClO
Molecular Weight: 222.715
Synonyms: 1-Penten-3-one,1-(p-chlorophenyl)-4,4-dimethyl- (7CI,8CI);1,1-Dimethylethyl 4-chlorostyrylketone;1-(4-Chlorophenyl)-4,4-dimethylpent-1-en-3-one;4,4-Dimethyl-1-(p-chlorophenyl)-1-penten-3-one;4-Chlorobenzalpinacolone;NSC203322;NSC 636688;
Density: 1.083g/cm3
Melting Point: 85-85.5 °C
Boiling Point: 332 °C at 760 mmHg
Flash Point: 189.1 °C
PSA: 17.07000
LogP: 3.96840
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Specification

The 1-(4-Chlorophenyl)-4,4-dimethylpent-1-en-3-one, with cas registry number 1577-03-3, has the systematic name of 1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one. Besides this, it is also called 1-penten-3-one, 1-(4-chlorophenyl)-4,4-dimethyl-.

Physical properties about this chemical are: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.55; (8)Molar Refractivity: 65.56 cm3; (9)Molar Volume: 205.5 cm3; (10)Polarizability: 25.99×10-24cm3; (11)Surface Tension: 36.5 dyne/cm; (12)Enthalpy of Vaporization: 57.47 kJ/mol; (13)Vapour Pressure: 0.00015 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(C=CC(=O)C(C)(C)C)cc1
(2)InChI: InChI=1/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3
(3)InChIKey: LXJZYHPGRKBVGF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C13H15ClO/c1-13(2,3)12(15)9-6-10-4-7-11(14)8-5-10/h4-9H,1-3H3
(5)Std. InChIKey: LXJZYHPGRKBVGF-UHFFFAOYSA-N