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2H-Pyran, 2-[(4-bromo-3-methyl-2-butenyl)oxy]tetrahydro-, (E)- structure
2H-Pyran, 2-[(4-bromo-3-methyl-2-butenyl)oxy]tetrahydro-, (E)- structure

2H-Pyran, 2-[(4-bromo-3-methyl-2-butenyl)oxy]tetrahydro-, (E)-

Iupac Name:(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CAS No.:480-43-3
Molecular Weight:286.283
1. Names and Identifiers
1.1 Name
2H-Pyran, 2-[(4-bromo-3-methyl-2-butenyl)oxy]tetrahydro-, (E)-
1.2 CAS No.
480-43-3
1.3 CID
160481
1.4 Molecular Formula
C7H5N3O·CLH (isomer)
1.5 Inchi
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
1.6 InChkey
HMUJXQRRKBLVOO-AWEZNQCLSA-N
1.7 Canonical Smiles
COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O
1.8 Isomers Smiles
COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
193-194°C
3.2 Vapour
3.06E-12mmHg at 25°C
3.3 Refractive Index
1.637
4. Safety and Handling
4.1 Risk Statements
22
4.2 Safety Statements
22-45
5. 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

6. Computational chemical data
  • Molecular Weight:286.283g/mol
  • Molecular Formula:C7H5N3O·CLH
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:286.08412354
  • Monoisotopic Mass:286.08412354
  • Complexity:377
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:76
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:1
  • 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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