CAS 106-51-4 1,4-Benzoquinone - Materials / Alfa Chemistry

NAVIGATION

1,4-Benzoquinone

PRICE INQUIRY

Catalog Number

ACM106514-1

CAS Number

106-51-4

Product Name

1,4-Benzoquinone

Structure

Category

Charge Transfer Complexes; Molecular Conductors

Description

Benzoquinone appears as a yellowish-colored crystalline solid with a pungent, irritating odor. Poisonous by ingestion or inhalation of vapors. May severely damage skin, eyes and mucous membranes. Used to make dyes and as a photographic chemical.;Solid;YELLOW CRYSTALS WITH PUNGENT ODOUR. CAN SUBLIME EVEN AT ROOM TEMPERATURE.;Pale-yellow solid with an acrid, chlorine-like odor.

IUPAC Name

cyclohexa-2,5-diene-1,4-dione

Molecular Weight

108.09g/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

Boiling Point

SUBLIMES (NTP, 1992);~180 °C;Sublimes

Melting Point

240.3 °F (NTP, 1992);115.7 °C;115.7 °C;115.7°C;116 °C;240°F

Flash Point

559 °F (NTP, 1992);100-200 °F (38-93 °C) (CLOSED CUP);38-93 °C;100-200°F

Density

1.318 at 68 °F (USCG, 1999);1.318 AT 20 °C/4 °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 °C;11.1 mg/mL at 18 °C;Solubility in water: poor;Slight

Color/Form

YELLOW MONOCLINIC PRISMS FROM WATER OR PETROLEUM ETHER;Greenish-yellowish solid;Pale-yellow solid.

Complexity

149

Covalently-Bonded Unit Count

EC Number

203-405-2

Exact Mass

108.021129g/mol

Formal Charge

Heavy Atom Count

ICSC Number

0779

Log P

0.2 (LogP);Log Kow = 0.20;0.20;0.2

MeSH Entry Terms

1,4-benzoquinone;2,5-cyclohexadiene-1,4-dione;benzoquinone;NSC-36324;NSC36324;p-benzoquinone;para-benzoquinone;quinone

Monoisotopic Mass

108.021129g/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 °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

Rotatable Bond Count

RTECS Number

DK2625000

Stability

May darken on standing.

UNII

3T006GV98U

UN Number

2587;2587;2587;2587;2587

Vapor Density

3.7 (Air= 1);Relative vapor density (air = 1): 3.7

Vapor Pressure