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| CAS No.: | 589-29-7 |
|---|---|
| Name: | 1,4-Benzenedimethanol |
| Article Data: | 109 |
| Molecular Structure: | |
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|
|
| Formula: | C8H10O2 |
| Molecular Weight: | 138.166 |
| Synonyms: | p-Xylene-a,a'-diol (6CI,7CI,8CI);1,4-Bis(hydroxymethyl)benzene;1,4-Di(hydroxymethyl)benzene;1,4-Dimethylolbenzene;1,4-Xylylene glycol;4-(Hydroxymethyl)benzenemethanol;4-(Hydroxymethyl)benzyl alcohol;NSC 5097;Terephthalyl alcohol;p-(Hydroxymethyl)benzyl alcohol;p-Benzenedimethanol;p-Bis(hydroxymethyl)benzene;p-Xylene glycol;p-Xylylene glycol;p-Xylylene-a,a'-diol;p-Xylylenediol;a,a'-Dihydroxy-p-xylene;a,a'-p-Xylenediol; |
| EINECS: | 209-641-2 |
| Density: | 1.18 g/cm3 |
| Melting Point: | 114-118 °C(lit.) |
| Boiling Point: | 328.9 °C at 760 mmHg |
| Flash Point: | 151.3 °C |
| Solubility: | Soluble in ether, toluene, methanol and hot water. |
| Appearance: | White needle crystal |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/22 |
| Safety: | 22-24/25-9-7-23 |
| PSA: | 40.46000 |
| LogP: | 0.67120 |
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| Conditions | Yield |
|---|---|
| With hydrogen; sodium ethanolate In 1,4-dioxane at 80℃; under 38002.6 Torr; for 16h; | 99% |
| With C13H34BFeNOP2; hydrogen In tetrahydrofuran at 100℃; under 22502.3 Torr; for 18h; Autoclave; Inert atmosphere; | 96% |
| With C15H29MnNO3P2(1+)*Br(1-); potassium tert-butylate; hydrogen In 1,4-dioxane at 110℃; under 22502.3 Torr; for 24h; Inert atmosphere; Autoclave; | 95% |
| Conditions | Yield |
|---|---|
| With C48H43ClN2P2Ru; ammonium formate In water; toluene at 90℃; for 10h; Catalytic behavior; Schlenk technique; | 99% |
| Stage #1: terephthalaldehyde, With [HC{(Me)CN(2,6-iPr2C6H3)}2MgnBu]; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In toluene at 20℃; for 8h; Inert atmosphere; Stage #2: With hydrogenchloride; water In methanol; toluene for 1h; Inert atmosphere; Reflux; | 97% |
| With hydrogen In methanol at 130℃; under 11251.1 Torr; for 2h; Catalytic behavior; Autoclave; | 96.3% |
- 139140-15-1
1,4-di(t-butyldimethylsiloxymethyl)benzene
- 589-29-7
p-xylylene glycol
| Conditions | Yield |
|---|---|
| With low-loading and alkylated polystyrene-supported-SO3H In water at 40℃; for 12h; | 99% |
| Conditions | Yield |
|---|---|
| With [Ru(2-(methylthio)-N-[(pyridin-2-yl)methyl]ethan-1-amine)(triphenylphosphine)Cl2]; potassium tert-butylate; hydrogen In toluene at 80℃; under 30003 Torr; for 3h; | 99% |
| With sodium tetrahydroborate In ethanol UV-irradiation; |
A
- 589-29-7
p-xylylene glycol
B
- 118992-89-5
[4-({[tert-butyl(dimethyl)silyl]oxy}methyl)phenyl]methanol
| Conditions | Yield |
|---|---|
| With MCM-41 In methanol for 8h; Ambient temperature; Yields of byproduct given; | A n/a B 97% |
| With mesoporous silica MCM-41 In methanol at 20℃; for 8h; | A n/a B 97% |
| Conditions | Yield |
|---|---|
| With C30H34Cl2N2P2Ru; potassium methanolate; hydrogen In tetrahydrofuran at 100℃; under 38002.6 - 76005.1 Torr; for 10h; Glovebox; Autoclave; | 97% |
| With potassium borohydride; lithium chloride for 0.0833333h; microwave irradiation; | 85 % Chromat. |
| Conditions | Yield |
|---|---|
| With [Zn(BH4)2(py)] In tetrahydrofuran for 7h; Heating; | 95% |
| With zirconium(IV) borohydride In tetrahydrofuran at 25℃; for 1h; Reduction; | 91% |
| Stage #1: terephthalic acid With sodium aminodiboranate In tetrahydrofuran at 20℃; Stage #2: With water | 90% |
| With zinc(II) tetrahydroborate In tetrahydrofuran for 5h; Heating; | 70% |
| Multi-step reaction with 2 steps 1: sulfuric acid / 3 h / 70 °C 2: lithium aluminium tetrahydride / tetrahydrofuran / 15 h / 20 °C / Inert atmosphere View Scheme |
- 589-29-7
p-xylylene glycol
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water Inert atmosphere; | 95% |
- 52010-97-6
4-(hydroxylmethyl)benzaldehyde
- 589-29-7
p-xylylene glycol
| Conditions | Yield |
|---|---|
| With formic acid; C20H29ClIrN4(1+)*Cl(1-) In water at 80℃; for 0.0833333h; | 95% |
| With HNa*CHO2(1-); C63H72ClN3O5PRuS(1+)*Br(1-) In dimethylsulfoxide-d6; water-d2 at 37℃; for 12h; |
- 1058648-83-1
1,4-bis((methoxymethoxy)methyl)benzene
- 589-29-7
p-xylylene glycol
| Conditions | Yield |
|---|---|
| phosphotungstic acid In ethanol for 3h; Heating; | 93% |
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Specification
The 1,4-Benzenedimethanol is an organic compound with the formula C8H10O2. The IUPAC name of this chemical is [4-(hydroxymethyl)phenyl]methanol. With the CAS registry number 589-29-7, it is also named as 1,4-Dimethylolbenzene. The product's categories are Benzhydrols, Benzyl & Special Alcohols; Benzene derivates; Fluorenes, etc. (reagent for high-performance polymer research); Functional Materials; Reagent for High-Performance Polymer Research. Besides, it is an organic synthesis intermediate. It is also used for production of soluble polyphenylene.
Physical properties about 1,4-Benzenedimethanol are: (1)ACD/LogP: -0.15; (2)ACD/LogD (pH 5.5): -0.15; (3)ACD/LogD (pH 7.4): -0.15; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 19.76; (7)ACD/KOC (pH 7.4): 19.76; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 18.46 Å2; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 39.15 cm3; (14)Molar Volume: 117 cm3; (15)Polarizability: 15.52×10-24cm3; (16)Surface Tension: 51.9 dyne/cm; (17)Density: 1.18 g/cm3; (18)Flash Point: 151.3 °C; (19)Enthalpy of Vaporization: 60.3 kJ/mol; (20)Boiling Point: 328.9 °C at 760 mmHg; (21)Vapour Pressure: 7.43E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by terephthalic acid dimethyl ester. This reaction will need reagent Zn(BH4)2, cyclohexene and solvent tetrahydrofuran. The reaction time is 2 hours by heating. The yield is about 70%.
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Uses of 1,4-Benzenedimethanol: it can be used to produce p-tolyl-methanol at temperature of 20 °C. It will need reagent H2 and solvent aq. NaOH. The yield is about 96%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. Please keep container tightly closed. When you are using it, do not breathe dust/gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: OCc1ccc(cc1)CO
(2)InChI: InChI=1/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
(3)InChIKey: BWVAOONFBYYRHY-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
(5)Std. InChIKey: BWVAOONFBYYRHY-UHFFFAOYSA-N