Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate supplier

Name
Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate
EINECS
CAS No. 76811-97-7
Article Data7
CAS DataBase
Density 1.105 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₁ClO₃
Boiling Point 409.8 °C at 760 mmHg
Molecular Weight 296.794
Flash Point 150.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Ethyl4-(4-chloro-1-oxobutyl)-a,a-dimethylphenylacetate;Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate;4-(4-Chloro-1-oxobutyl)-alpha,alpha-dimethyl-benzeneacetic acid ethyl ester;
PSA 43.37000
LogP 3.72900

Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate Specification

The systematic name of Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate is ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate. With the CAS registry number 76811-97-7, it is also named as 4-(4-Chloro-1-oxobutyl)-alpha,alpha-dimethyl-benzeneacetic acid ethyl ester. The product's category is Intermediate of Fexofenadine. In addition, its molecular formula is C₁₆H₂₁ClO₃ and its molecular weight is 296.79.

The other characteristics of Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate can be summarized as: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 323.96; (6)ACD/BCF (pH 7.4): 323.96; (7)ACD/KOC (pH 5.5): 2180.8; (8)ACD/KOC (pH 7.4): 2180.8; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 79.82 cm³; (15)Molar Volume: 268.5 cm³; (16)Polarizability: 31.64×10^-24cm³; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.105 g/cm³; (19)Flash Point: 150.7 °C; (20)Enthalpy of Vaporization: 66.2 kJ/mol; (21)Boiling Point: 409.8 °C at 760 mmHg; (22)Vapour Pressure: 6.33E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: ClCCCC(=O)c1ccc(cc1)C(C(=O)OCC)(C)C
(2)InChI: InChI=1/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3
(3)InChIKey: NQQITLVKOMJPDY-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3
(5)Std. InChIKey: NQQITLVKOMJPDY-UHFFFAOYSA-N

Product Name

Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate

Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetate Specification

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