4-(Acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester supplier

Name
Methyl 4-acetoxy-2-methylbenzofuran-6-carboxylate
EINECS
CAS No. 37978-61-3
Article Data2
CAS DataBase
Density 1.253 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₂O₅
Boiling Point 373.171 °C at 760 mmHg
Molecular Weight 248.235
Flash Point 179.488 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-(Acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester;
PSA 65.74000
LogP 2.45310

4-(Acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester Specification

The systematic name of 4-(Acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester is Methyl 4-acetoxy-2-methyl-benzofuran-6-carboxylate. With the CAS registry number 37978-61-3, it is also named as 6-Benzofurancarboxylicacid, 4-(acetyloxy)-2-methyl-, methyl ester. In addition, its molecular formula is C₁₃H₁₂O₅ and its molecular weight is 248.23.

The other characteristics of 4-(Acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.224; (4)ACD/LogD (pH 7.4): 3.224; (5)ACD/BCF (pH 5.5): 166.177; (6)ACD/BCF (pH 7.4): 166.177; (7)ACD/KOC (pH 5.5): 1352.361; (8)ACD/KOC (pH 7.4): 1352.361; (9)H bond acceptors: 5; (10)H bond donors: 0; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 65.74 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 64.334 cm³; (15)Molar Volume: 198.14 cm³; (16)Polarizability: 25.504×10^-24cm³; (17)Surface Tension: 43.582 dyne/cm; (18)Density: 1.253 g/cm³; (19)Flash Point: 179.488 °C; (20)Enthalpy of Vaporization: 62.04 kJ/mol; (21)Boiling Point: 373.171 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Cc1cc2c(o1)cc(cc2OC(=O)C)C(=O)OC
(2)InChI:InChI=1/C13H12O5/c1-7-4-10-11(17-7)5-9(13(15)16-3)6-12(10)18-8(2)14/h4-6H,1-3H3
(3)InChIKey:RYKAHKWLZNRCOG-UHFFFAOYAL
(4)Std. InChI:InChI=1S/C13H12O5/c1-7-4-10-11(17-7)5-9(13(15)16-3)6-12(10)18-8(2)14/h4-6H,1-3H3
(5)Std. InChIKey:RYKAHKWLZNRCOG-UHFFFAOYSA-N

Product Name

Methyl 4-acetoxy-2-methylbenzofuran-6-carboxylate

4-(Acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester Specification

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