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Home> Encyclopedia > Hot Product Listed 6   > 6-Benzofurancarboxylicacid, 4-(acetyloxy)-2-methyl-, methyl ester
485-47-2 structure

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

Iupac Name:2,2-dihydroxyindene-1,3-dione
CAS No.:485-47-2
Molecular Weight:178.143
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/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H
InChkey
FEMOMIGRRWSMCU-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O
Properties
Melting Point
250℃
Vapour
9.83E-05mmHg at 25°C
HS Code
2915900090
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S28
Transport
UN 1170 3/PG 2
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 - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:178.143g/mol
  • Molecular Formula:C9H10N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:178.027
  • Monoisotopic Mass:178.027
  • Complexity:243
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwOAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgAACAAADASAmAAwCIAAAgCI AqBSAAICAAAkAAAIiAFAAMgIIDKIFRCAYQAkwAEIiYeJzKCOgAAAAAAQAAAAAAAAACAAAIAACAAA AA==
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  • Tel:86-571-87396430
  • Fax:86-571-87396431
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  • Fax:86-755-33233381
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