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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzofurancarboxylicacid, 4-(acetyloxy)-2-methyl-, methyl ester
33012-73-6 structure

6-Benzofurancarboxylicacid, 4-(acetyloxy)-2-methyl-, methyl ester

Iupac Name:(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,
7-dihydroxychromenylium-3-yl]oxy-4,
5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride
CAS No.:33012-73-6
Molecular Weight:616.95246
Molecular Formula:C9H10N2O5 (isomer)
Names and Identifiers
Synonyms

2-methyl-4-acetoxy-6-methoxycarbonylbenzofuran 4-(acetyloxy)-2-methyl-6-benzo[b]furancarboxylic acid methyl ester 4-(acetyloxy)-2-methyl-6-benzofurancarboxylic acid methyl ester 4-acetoxy-2-methyl-benzofuran-6-carboxylic acid methyl ester 6-benzofurancarboxylic acid, 4-(acetyloxy)-2-methyl-, methyl ester 978m613 A6452 acm37978613 AJ-112004 AK-25882 AKOS022175304 AM20080905 AX8033471 BG00315594 CM-1534 CTK4H9091 DB-012465 DTXSID90692978 FT-0760719 KB-187372 KB-256926 methyl 4-(acetyloxy)-2-methyl-1-benzofuran-6-carboxylate methyl 4-acetoxy-2-methylbenzo[b]furan-6-carboxylate methyl 4-acetoxy-2-methylbenzofuran-6-carboxylate methyl4-acetoxy-2-methylbenzofuran-6-carboxylate PUBCHEM22800 RYKAHKWLZNRCOG-UHFFFAOYSA-N SCHEMBL2654537 ZINC51971800

Inchi
InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31);1H/t15-,18-,19+,20-,21+,22-,24-,25+,26-;/m1./s1
Canonical Smiles
C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O.[Cl-]
Isomers Smiles
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(
[O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O.[Cl-]
Safety and Handling
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

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:616.95246g/mol
  • Molecular Formula:C9H10N2O5
  • Exact Mass:616.119498
  • Monoisotopic Mass:616.119498
  • Complexity:852
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:10
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:240
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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Recommended Suppliers
  • Tel:+1-(858)-552 0992
  • Fax:+1-(858)-552 0999
  • Tel:+86-21-51320588 ext. 8025
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  • Tel:0086-028-85249238
  • Fax:
  • Tel:86-21-68404353-215
  • Fax:
  • Tel:+44 (0)208 191 7890
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