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1,2,3,4,5,6-Benzenehexol

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Name

1,2,3,4,5,6-Benzenehexol

EINECS 203-806-2
CAS No. 608-80-0 Density 2.176 g/cm3
PSA 121.38000 LogP -0.07980
Solubility N/A Melting Point 4-7 °C(lit.)
Formula C6H6O6 Boiling Point 659.6 °C at 760 mmHg
Molecular Weight 174.11 Flash Point 346.2 °C
Transport Information N/A Appearance N/A
Safety 9-16-25-33-60-61-62 Risk Codes 11-38-50/53-65-67
Molecular Structure Molecular Structure of 608-80-0 (CYCLOHEXANE) Hazard Symbols FlammableF,HarmfulXn,DangerousN
Synonyms

HEXAHYDROBENZENE;HEXANAPHTHALENE;HEXANAPHTHENE;HEXAMETHYLENE;HEXAHYDROXYBENZENE;CYCLOHEXANE-195;CYCLOHEXANE-205;NAPHTHENE

Article Data 19

1,2,3,4,5,6-Benzenehexol Synthetic route

87-89-8

D-myo-inositol

608-80-0

benzenehexol

Conditions
ConditionsYield
With nitric acid
54890-03-8

dodecahydroxycyclohexane

608-80-0

benzenehexol

Conditions
ConditionsYield
With hydrogenchloride; tin(ll) chloride
319-89-1

tetrahydroxy-1,4-quinone

608-80-0

benzenehexol

Conditions
ConditionsYield
With hydrogenchloride; tin(ll) chloride
With hydrogenchloride; tin(ll) chloride for 1h; Heating;
With hydrogenchloride; tin(ll) chloride In water for 1h; Heating;
With titanium trifluoromethansulfonate; trifluorormethanesulfonic acid; hydrogen fluoride In water at 22℃; Kinetics;
319-89-1

tetrahydroxy-1,4-quinone

A

608-80-0

benzenehexol

B

5096-13-9

1-benzylnicotinamide chloride

Conditions
ConditionsYield
With hydrogenchloride; 1-Benzyl-1,4-dihydronicotinamide 1) MeCN-H2O, room temp.; Yield given. Multistep reaction;
118-76-3

rhodizonic acid

A

608-80-0

benzenehexol

B

5096-13-9

1-benzylnicotinamide chloride

Conditions
ConditionsYield
With hydrogenchloride; 1-Benzyl-1,4-dihydronicotinamide 1) MeCN-H2O, room temp.; Multistep reaction;
319-89-1

tetrahydroxy-1,4-quinone

7783-06-4

hydrogen sulfide

608-80-0

benzenehexol

319-89-1

tetrahydroxy-1,4-quinone

10034-85-2

hydrogen iodide

608-80-0

benzenehexol

7647-01-0

hydrogenchloride

319-89-1

tetrahydroxy-1,4-quinone

SnCl2

SnCl2

608-80-0

benzenehexol

7647-01-0

hydrogenchloride

319-89-1

tetrahydroxy-1,4-quinone

tin

tin

608-80-0

benzenehexol

319-89-1

tetrahydroxy-1,4-quinone

7664-93-9

sulfuric acid

zinc

zinc

608-80-0

benzenehexol

1,2,3,4,5,6-Benzenehexol Specification

The 1,2,3,4,5,6-Benzenehexol is an organic compound with the formula C6H6O6. The IUPAC name of this chemical is benzene-1,2,3,4,5,6-hexol. With the CAS registry number 608-80-0, it is also named as Benzene, hexahydroxy-. Besides, it should be stored in a closed cool and dry place.

Physical properties about 1,2,3,4,5,6-Benzenehexol are: (1)ACD/LogP: -1.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -1.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.19; (8)ACD/KOC (pH 7.4): 3.14; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.38 Å2; (13)Index of Refraction: 1.911; (14)Molar Refractivity: 37.54 cm3; (15)Molar Volume: 80 cm3; (16)Polarizability: 14.88×10-24cm3; (17)Surface Tension: 190.7 dyne/cm; (18)Density: 2.176 g/cm3; (19)Flash Point: 346.2 °C; (20)Enthalpy of Vaporization: 100.59 kJ/mol; (21)Boiling Point: 659.6 °C at 760 mmHg; (22)Vapour Pressure: 5.26E-18 mmHg at 25°C.

Uses of 1,2,3,4,5,6-Benzenehexol: it can be used to produce hydroxy-phenyl-acetic acid methyl ester andtetrahydroxy-[1,4]benzoquinone at ambient temperature. It will need reagent methyl benzoylformate and solvents acetonitrile, H2O. The yield is about 37%.

1,2,3,4,5,6-Benzenehexol can be used to produce hydroxy-phenyl-acetic acid methyl ester andtetrahydroxy-[1,4]benzoquinone

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Please keep away from sources of ignition - No smoking and take precautionary measures against static discharges. Besides, this chemical is irritating to skin and may cause lung damage if swallowed. It is vapours may cause drowsiness and dizziness. When you are using it, avoid contact with eyes and avoid release to the environment. Refer to special instructions/safety data sheet. This material and its container must be disposed of as hazardous waste. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1c(O)c(O)c(O)c(O)c1O
(2)InChI: InChI=1/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H
(3)InChIKey: VWPUAXALDFFXJW-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-12H
(5)Std. InChIKey: VWPUAXALDFFXJW-UHFFFAOYSA-N

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