Benzenepropanoic acid,3-bromo-b-oxo-, ethyl ester supplier

Name
3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER
EINECS
CAS No. 21575-91-7
Article Data20
CAS DataBase
Density 1.425 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₁BrO₃
Boiling Point 328.7 °C at 760 mmHg
Molecular Weight 271.111
Flash Point 152.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(3-Bromophenyl)-3-keto-propionic acid ethyl ester;
PSA 43.37000
LogP 2.58500

Benzenepropanoic acid,3-bromo-b-oxo-, ethyl ester Specification

The Benzenepropanoic acid,3-bromo-b-oxo-, ethyl ester, with the CAS registry number of 21575-91-7, is also known as 3-(3-Bromophenyl)-3-keto-propionic acid ethyl ester. It belongs to the product categories of C10 to C11; Carbonyl Compounds; Esters. This chemical's molecular formula is C₁₁H₁₁BrO₃ and molecular weight is 271.11. What's more, its IUPAC name is Ethyl 3-(3-bromophenyl)-3-oxopropanoate. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the Benzenepropanoic acid,3-bromo-b-oxo-, ethyl ester are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.64; (6)ACD/BCF (pH 7.4): 76.41; (7)ACD/KOC (pH 5.5): 777.11; (8)ACD/KOC (pH 7.4): 774.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 59.64 cm³; (15)Molar Volume: 190.1 cm³; (16)Surface Tension: 43 dyne/cm; (17)Density: 1.425 g/cm³; (18)Flash Point: 152.6 °C; (19)Enthalpy of Vaporization: 57.11 kJ/mol; (20)Boiling Point: 328.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000186 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(Br)ccc1)CC(=O)OCC
(2) InChI: InChI=1/C11H11BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
(3) InChIKey: JSVMCOQPWKQNGU-UHFFFAOYAH

Product Name

3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

Benzenepropanoic acid,3-bromo-b-oxo-, ethyl ester Specification

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