Synonyms
CCRIS 933; 1,4-Diossibenzene; SR-01000075705-1; 1,4-Benzoquinone, Pharmaceutical Secondary Standard; Chinon(DUTCH, GERMAN); 6402-EP2270505A1; 73907-EP2275469A1; SCHEMBL18103; CCG-204215; cyclohexa-2,5-diene-1,4-dione;
IUPAC Name
cyclohexa-2,5-diene-1,4-dione;
Molecular Weight
108.096g/mol
Molecular Formula
C6H4O2;C6H4O2;
Canonical SMILES
C1=CC(=O)C=CC1=O;
InChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H;
InChI Key
AZQWKYJCGOJGHM-UHFFFAOYSA-N;
Melting Point
240.3 ° F (NTP, 1992);115.7°C;115.7 DEG C;115.7°C;116 °C;240°F;
Density
1.318 at 68 ° F (USCG, 1999);1.318 AT 20 DEG C/4 DEG C;Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.0;1.32;
Solubility
Slightly soluble (NTP, 1992);SOL IN ALKALIES, HOT PETROLEUM ETHER;> 10% in ether;> 10% in ethanol;Water solubility = 1.113X10+4 mg/l @ 18 deg C;11.1 mg/mL at 18 °C;Solubility in water: poor;Slight;
Storage
2-8°C
Color Form
YELLOW MONOCLINIC PRISMS FROM WATER OR PETROLEUM ETHER;Greenish-yellowish solid;Pale-yellow solid.;
Complexity
149
Covalently-Bonded Unit Count
1
EC Number
203-405-2
Exact Mass
108.021g/mol
H-Bond Acceptor
2
Heavy Atom Count
8
ICSC Number
0779
Monoisotopic Mass
108.021g/mol
NSC Number
36324
Odor
PENETRATING ODOR RESEMBLING THAT OF CHLORINE;Acrid, chlorine-like odor.;
Other Experimental
SUBLIMES; DIPOLE MOMENT: 0.67;CONVERSION FACTORS: 1 MG/L IS EQUIVALENT TO 226.4 PPM & 1 PPM IS EQUIVALENT TO 0.00442 MG/L AT 25 DEG C, 760 MM HG;Ionization potential: 9.67 eV;Heat of fusion: 40.97 cal/g;Heat of sublimation: 15.00 kcal/mol @ 298 deg K;IR: 1300 (Documentation of Molecular Spectroscopy Collection) /1,2-Benzoquinone/;UV: 3-56 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York) /1,2-Benzoquinone/;MASS: 333 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /1,2-Benzoquinone/;Liquid molar volume = 0.099191 cu m/kmol (determined at triple point);IG Heat of Formation = -1.2290X10+8 J/kmol;Heat of fusion at melting point = 1.845X10+7 J/kmol;
RTECS Number
DK2625000
Stability
May darken on standing.;
Topological Polar Surface Area
34.1A^2
UNII
3T006GV98U
UN Number
2587
Vapor Pressure
0.1 mm Hg at 77 ° F (NIOSH, 2016);0.09 mmHg;0.1 MM HG AT 25 DEG C;Vapor pressure, Pa at 20 °C: 12;(77°F): 0.1 mmHg;
