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CKXKHPKWXZEIDC-UHFFFAOYSA-N structure
CKXKHPKWXZEIDC-UHFFFAOYSA-N structure

CKXKHPKWXZEIDC-UHFFFAOYSA-N

Iupac Name:2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
CAS No.:90-18-6
Molecular Weight:318.237
1. Names and Identifiers
1.1 Name
CKXKHPKWXZEIDC-UHFFFAOYSA-N
1.2 Synonyms

(6-chloro-4-isopropyl-pyridin-3-yl)methanol 3-pyridinemethanol, 6-chloro-4-(1-methylethyl)- 6-chloro-4 isopropyl-pyridin-3-ylmethanol 863894-35-3

1.3 CAS No.
90-18-6
1.4 CID
5281680
1.5 Molecular Formula
C16H26N2O4S (isomer)
1.6 Inchi
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
1.7 InChkey
ZVOLCUVKHLEPEV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
1.9 Isomers Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
2. Properties
3.1 Melting Point
>300°C
3.2 Boiling Point
457.9±45.0 °C(Predicted)
3.3 Refractive Index
1.863
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:318.237g/mol
  • Molecular Formula:C16H26N2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:318.03756727
  • Monoisotopic Mass:318.03756727
  • Complexity:518
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:148
  • Heavy Atom Count:23
  • 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
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