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Home> Hot Product Listed 1   > 1,2,3,4,6-Penta-O-galloyl-beta-D-glucopyranose
140462-76-6 structure

1,2,3,4,6-Penta-O-galloyl-beta-D-glucopyranose

Iupac Name:2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CAS No.:140462-76-6
Molecular Weight:373.87316
Molecular Formula:C15H30N2O3 (isomer)
Names and Identifiers
Synonyms

1,2,3,4,6-PENTA-O-GALLOYL-A-D-GLUCOPYRANOSE penta-O-galloyl- peroxydisulfuryldifluoride

Inchi
InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
InChkey
JBIMVDZLSHOPLA-LSCVHKIXSA-N
Canonical Smiles
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O
Isomers Smiles
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
Properties
Melting Point
242-245?C
Vapour
9.65E-13mmHg at 25°C
HS Code
29329990
Safety and Handling
Risk Statements
25-50
Safety Statements
45-61
Hazard Note
H301; H400
Transport
UN 2811 6.1 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

P391 Collect spillage.

Storage

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:373.87316g/mol
  • Molecular Formula:C15H30N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:337.168
  • Monoisotopic Mass:337.168
  • Complexity:488
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:49.8A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABIAAAAABQAAAHgAACAAADAThmAYyDoMABgCI AiDSCAACCAAgIAAIiAEOCIgMJjKENRqGeCCkwBEIqAeIyPCOoAACAAAYAABAAAQAADAAAAAAAAAA AA==
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  • Tel:86-571-85829152
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  • Tel:86-21-33758180
  • Fax:86-21-51685790
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