CAS No.54177-02-5,3-(2-METHOXY-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54177-02-5
Name:	3-(2-METHOXY-PHENYL)-3-OXO-PROPIONIC ACID METHYL ESTER
Article Data:	10

Formula:	C₁₁H₁₂O₄
Molecular Weight:	208.214
Synonyms:	Methyl 3-(2-methoxyphenyl)-3-oxopropanoate;3-(2-Methoxy-phenyl)-3-oxo-propionic acid methyl ester;
Density:	1.147 g/cm³
Boiling Point:	291.7 °C at 760 mmHg
Flash Point:	125.4 °C
PSA:	52.60000
LogP:	1.44100

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Specification

The Benzenepropanoic acid,2-methoxy-β-oxo-, methyl ester, with the CAS registry number 54177-02-5, is also known as 3-(2-Methoxy-phenyl)-3-oxo-propionic acid methyl ester. This chemical's molecular formula is C₁₁H₁₂O₄ and molecular weight is 208.21. What's more, its systematic name is Methyl 3-(2-methoxyphenyl)-3-oxopropanoate.

Physical properties of Benzenepropanoic acid,2-methoxy-β-oxo-, methyl ester are:(1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.94; (6)ACD/BCF (pH 7.4): 8.93; (7)ACD/KOC (pH 5.5): 166.97; (8)ACD/KOC (pH 7.4): 166.72; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.506; (14)Molar Refractivity: 53.99 cm³; (15)Molar Volume: 181.4 cm³; (16)Polarizability: 21.4×10^-24cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.147 g/cm³; (19)Flash Point: 125.4 °C; (20)Enthalpy of Vaporization: 53.12 kJ/mol; (21)Boiling Point: 291.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00192 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=CC=C1C(=O)CC(=O)OC
(2)InChI: InChI=1S/C11H12O4/c1-14-10-6-4-3-5-8(10)9(12)7-11(13)15-2/h3-6H,7H2,1-2H3
(3)InChIKey: OEIWRCBBMGTEMA-UHFFFAOYSA-N