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149517-92-0

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Basic Information
CAS No.: 149517-92-0
Name: BENZOIC ACID, 4-BROMO-3,5-DIETHOXY-, ETHYL ESTER
Article Data: 9
Molecular Structure:
Molecular Structure of 149517-92-0 (BENZOIC ACID, 4-BROMO-3,5-DIETHOXY-, ETHYL ESTER)
Formula: C13H17BrO4
Molecular Weight: 317.18
Synonyms: Ethyl 4-bromo-3,5-diethoxybenzoate;
Density: 1.316 g/cm3
Boiling Point: 390.038 °C at 760 mmHg
Flash Point: 189.689 °C
PSA: 44.76000
LogP: 3.42320
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Specification

The Benzoicacid, 4-bromo-3,5-diethoxy-, ethyl ester has the CAS registry number 149517-92-0. This chemical's molecular formula is C13H17BrO4 and molecular weight is 317.18. What's more, its systematic name is Ethyl 4-bromo-3,5-diethoxybenzoate.

Physical properties of Benzoicacid, 4-bromo-3,5-diethoxy-, ethyl ester are: (1)ACD/LogP: 5.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 451; (6)ACD/BCF (pH 7.4): 451; (7)ACD/KOC (pH 5.5): 2765; (8)ACD/KOC (pH 7.4): 2765; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 72.972 cm3; (15)Molar Volume: 241.036 cm3; (16)Polarizability: 28.928×10-24 cm3; (17)Surface Tension: 37.209 dyne/cm; (18)Density: 1.316 g/cm3; (19)Flash Point: 189.689 °C; (20)Enthalpy of Vaporization: 63.946 kJ/mol; (21)Boiling Point: 390.038 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(OCC)cc(cc1OCC)C(=O)OCC
(2)InChI: InChI=1/C13H17BrO4/c1-4-16-10-7-9(13(15)18-6-3)8-11(12(10)14)17-5-2/h7-8H,4-6H2,1-3H3
(3)InChIKey: XSUFUYMALAOLHR-UHFFFAOYSA-N