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Home> Encyclopedia > Hot Product Listed 2   > 2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrahydroxy-
1214327-06-6 structure

2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrahydroxy-

Iupac Name:6-pyridin-4-ylpyridine-2-carboxylic acid
CAS No.:1214327-06-6
Molecular Weight:200.197
Molecular Formula:C10H14N2O4 (isomer)
Names and Identifiers
Synonyms

2,3,5,6-tetrahydroxy-[1,4]benzoquinone 2,3,5,6-tetrahydroxy-1,4-benzoquinone 2,3,5,6-tetrahydroxy-2,5-cyclohexadien-1,4-dione 2,3,5,6-tetrahydroxy-2,5-cyclohexadiene-1,4-dione 2,3,5,6-tetrahydroxybenzo-1,4-quinone # 2,3,5,6-Tetrahydroxybenzoquinone 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione 2,3,5,6-tetrahydroxy-p-benzoquinone 2,3,5,6-tetrakis(oxidanyl)cyclohexa-2,5-diene-1,4-dione 2,4-dione, 2,3,5,6-tetrahydroxy- 2,5,6-tetrahydroxy-p-benzoquinone 2,5-cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy- A805058 AB00052347_04 AC-18203 AC1L1KBT acm319891 ak114616 AKOS006228209 AN-23393 BPBIO1_000869 BSPBIO_000789 BSPBIO_002340 cas-319-89-1 CCG-39742 CHEBI:137472 CS-4703 CTK5E4392 D06096 DGQOCLATAPFASR-UHFFFAOYSA-N DIVK1C_000623 dsstox_gsid_45897 DTXSID9045897 fch918226 HMS1922A16 HMS2093E07 HMS501P05 hpek-1 HY-B1106 I14-5770 IDI1_000623 KBIO1_000623 KBIO2_002171 KBIO2_004739 KBIO2_007307 KBIO3_001560 KBIOGR_001453 KBIOSS_002171 kelox KS-00001FAS MCULE-5298281147 MOLPORT-003-665-581 NCGC00095043-01 NCGC00095043-02 NCGC00095043-03 NCGC00095043-04 NCGC00095043-07 NINDS_000623 NSC 112931 nsc112931 nsc-112931 p-benzoquinone, 2,3,5,6-tetrahydroxy- p-Benzoquinone, 2,3,5,6-tetrahydroxy- (8CI) p-Benzoquinone, tetrahydroxy- (6CI,7CI) p-benzoquinone,3,5,6-tetrahydroxy- PRESTWICK0_000835 PRESTWICK1_000835 PRESTWICK2_000835 PRESTWICK3_000835 Quinone,tetrahydroxy- (4CI) S01-0561 SCHEMBL167587 SCHEMBL4657549 SPBIO_000911 SPBIO_002710 SPECTRUM_001691 SPECTRUM1503330 SPECTRUM2_000866 SPECTRUM3_000750 SPECTRUM4_000847 SPECTRUM5_001627 sr-05000002066 ST2403581 ST50410481 STL453704 Terasin tetrahydroxy quinone tetrahydroxy-1,4-benzoquinone tetrahydroxy-1,4-quinone Tetrahydroxybenzoquinone tetrahydroxyparabenzoquinone tetrahydroxy-p-benzoquinone tetrahydroxy-p-quinone tetrahydroxyquinone tetrahydroxyquinone, indicator tetrochinone [dcit] tetroquinona tetroquinone tetroquinone (usan/inn) tetroquinonum tetroquinonum [inn-latin] THQ U7L4P6H0SU ZINC1665742

Inchi
InChI=1S/C11H8N2O2/c14-11(15)10-3-1-2-9(13-10)8-4-6-12-7-5-8/h1-7H,(H,14,15)
InChkey
VNFMXDDGOPFNDC-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=NC(=C1)C(=O)O)C2=CC=NC=C2
Properties
Appearance
penetrating odor black Solid
Density
g/cm3
Boiling Point
327.6°Cat760mmHg
Flash Point
394°C
Solubility
Slightly soluble in cold water
Stability
Stable. Incompatible with strong oxidizing agents, strong bases.
Storage temp
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety and Handling
Specification

The Tetrahydroxyquinone, with the CAS registry number 319-89-1 and EINECS registry number 206-275-5, has the systematic name of 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione. It is a kind of blue-black crystals, and belongs to the following categories: Anthraquinones, Hydroquinones and Quinones. It is very stable, but incompatible with strong oxidizing agents or strong bases. The molecular formula of the chemical is C6H4O6.

The characteristics of Tetrahydroxyquinone as followings: (1)ACD/LogP: -2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.88; (4)ACD/LogD (pH 7.4): -8.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 2.023; (14)Molar Refractivity: 33.48 cm3; (15)Molar Volume: 65.9 cm3; (16)Polarizability: 13.27×10-24cm3; (17)Surface Tension: 321.9 dyne/cm; (18)Density: 2.609 g/cm3; (19)Flash Point: 192.1 °C; (20)Enthalpy of Vaporization: 71.45 kJ/mol; (21)Boiling Point: 370.6 °C at 760 mmHg; (22)Vapour Pressure: 5.3E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1C(/O)=C(/O)C(=O)C(\O)=C1\O
(2)InChI: InChI=1/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
(3)InChIKey: DGQOCLATAPFASR-UHFFFAOYAF

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

Computational chemical data
  • Molecular Weight:200.197g/mol
  • Molecular Formula:C10H14N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:200.059
  • Monoisotopic Mass:200.059
  • Complexity:227
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.1A^2
  • Heavy Atom Count:15
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgAACAAADAjBngQ8iJIIEgCo AzT3TASCgCA3AiAI2CG4bNgKJvLAlbGEcQhkwAHY2YeYyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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