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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzofurancarboxylicacid, 4-(acetyloxy)-2-methyl-, methyl ester
129332-29-2 structure

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

Iupac Name:tert-butyl (E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoate
CAS No.:129332-29-2
Molecular Weight:467.581
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/C28H34FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21-22,31-32H,16-17H2,1-5H3/b15-14+
InChkey
USGKHYXJISAYPE-CCEZHUSRSA-N
Canonical Smiles
CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)OC(C)(C)C)O)O)C3=CC=C(C=C3)F
Properties
Vapour
2.25E-17mmHg at 25°C
Refractive Index
1.552
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

Acute toxicity - Dermal, Category 5

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

Warning

Hazard statement(s)

H313 May be harmful in contact with skin

Precautionary statement(s)
Prevention

none

Response

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:467.581g/mol
  • Molecular Formula:C9H10N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:467.247
  • Monoisotopic Mass:467.247
  • Complexity:682
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:71.7A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB6OQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAACAAADHzhng4yyPMMFgCo AyTyTACCgCAhAiAI2CE4ZJgINPbAkZGGcAhloADI2AeY7MxOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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