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ethyl 3'-hydroxy-4'-methoxy[1,1'-biphenyl]-4-carboxylate structure
ethyl 3'-hydroxy-4'-methoxy[1,1'-biphenyl]-4-carboxylate structure

ethyl 3'-hydroxy-4'-methoxy[1,1'-biphenyl]-4-carboxylate

Iupac Name:5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CAS No.:520-27-4
Molecular Weight:608.549
1. Names and Identifiers
1.1 Name
ethyl 3'-hydroxy-4'-methoxy[1,1'-biphenyl]-4-carboxylate
1.2 Synonyms

5-(4-ethoxycarbonylphenyl)-2-methoxyphenol AK489061 AKOS027431581 BG01565174 DTXSID60685716 ethyl 3'-hydroxy-4'-methoxy-[1,1'-biphenyl]-4-carboxylate mfcd18315291

1.3 CAS No.
520-27-4
1.4 CID
5281613
1.5 Molecular Formula
C7H4FN3O2 (isomer)
1.6 Inchi
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
1.7 InChkey
GZSOSUNBTXMUFQ-YFAPSIMESA-N
1.8 Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
1.9 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
2. Properties
3.1 Melting point
277-278 °C
3.1 Refractive index
1.711
3.1 Precise Quality
608.17400
3.1 PSA
238.20000
3.1 logP
-1.08970
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S36
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:608.549g/mol
  • Molecular Formula:C7H4FN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.8
  • Exact Mass:608.17412031
  • Monoisotopic Mass:608.17412031
  • Complexity:995
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:234
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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