DIHYDRORESORCINOL

PRODUCT IDENTIFICATION
CAS NO.

504-02-9

DIHYDRORESORCINOL

EINECS NO. 207-980-0
FORMULA C6H8(=O)2
MOL WT. 112.12

H.S. CODE

2914.29

TOXICITY

 

SYNONYMS

1,3-Cyclohexanedione; Cyclohexane-1,3-dione; Hydroresorcinol;

Dihydroresorcinol; Ciclohexano-1,3-diona (Spanish);

SMILES  

CLASSIFICATION

 

PHYSICAL AND CHEMICAL PROPERTIES
PHYSICAL STATE

Beige Crystalline Powder

MELTING POINT

 103 - 105 C
BOILING POINT  
SPECIFIC GRAVITY  

SOLUBILITY IN WATER

 Soluble ( Soluble in alcohol, chloroform)
VAPOR DENSITY  

AUTOIGNITION

 

pKa (Dissociation Constant at 20 C)
log Pow 0.43 (Octanol-water)
VAPOR PRESSURE (mmHg at 25 C)
HENRY'S LAW (atm-m3/mole at 25 C)
OH RATE 5.89E-12  at 25 C (Atmospheric)

NFPA RATINGS

 Health: 1 Flammability: 0 Reactivity: 0

REFRACTIVE INDEX

 

FLASH POINT

132 C

STABILITY Stable under ordinary conditions 

GENERAL DESCRIPTION & EXTERNAL LINKS

1,3-Cyclohexanedione is used as an intermediate for pharmaceuticals, herbicides, plant growth regulator and other organic products ( Carvedilol, Ondansetron, Carazolol, Cilansetron, Sulcotrione, Clethodim, Cycloxydim, Mesotrione). Cyclohexanediones can be applicable for the industry of

  • Transition-metal complex catalyst chemistry
  • Luminescence chemistry and spectrophotometric analysis
  • Organic synthesis
  • Crystallography and Crystal Chemistry
  • Organic low electrical resistance Chemistry
  • Colorimetry

Dihydroresorcinol can be used to prepare Wieland-Miescher ketone (a bicyclic di-ketone) a starting material for Taxol total synthesis.

....1,3-Cyclohexanedione (CHD) exists in its enol form in the solid state where it forms hydrogen-bonded chains with an antianti configuration having short (2.56 Å) O-O hydrogen bonding distances.1 This structure is of interest for several reasons including the ordered hydrogen bonding arrangement, an order-disorder phase transition that involves hydrogen bond interchange, and indications derived from examination of crystal structures that CHD is an example of a resonance-assisted, cooperative hydrogen bonding network. This cooperativity arises from the fact that when the enol of CHD forms a hydrogen bond, this polarizes the molecule such that the formation of an additional hydrogen bond with another CHD is more favorable. This may be thought of as due to an enhanced contribution of the ionic resonance form. When crystallized from benzene, this material forms a unique cyclamer structure (CHD6Bz) in which six CHD molecules form a syn-anti hydrogen bonded ring surrounding a central benzene molecule.... (http://webster.ncnr.nist.gov/)
SALES SPECIFICATION

APPEARANCE

beige crystalline powder

ASSAY

96.0% min

MELTING POINT

101 C

WATER

0.1% max

TRANSPORTATION
PACKING  
HAZARD CLASS  
UN NO.  
GENERAL DESCRIPTION OF CYCLOHEXANE
Hazard Symbols: n/a, Risk Phrases: n/a, Safety Phrases: 24/25-28A-37-45