CAS No.585-34-2,3-tert-Butylphenol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	585-34-2
Name:	3-tert-Butylphenol
Article Data:	40

Formula:	C₁₀H₁₄O
Molecular Weight:	150.221
Synonyms:	3-t-butylphenol;3-tetr-butylphenol;m-tert-Butylphenol;Phenol,m-tert-butyl;m-t-butylphenol;3-tert-butyl-phenol;meta-tert-butylphenol;
EINECS:	209-553-4
Density:	0.971 g/cm³
Melting Point:	44-46 °C(lit.)
Boiling Point:	240 °C at 760 mmHg
Flash Point:	109.5 °C
Solubility:	2070 mg/L at 25 °C in water
Appearance:	white to almost white crystalline powder
Hazard Symbols:	C
Risk Codes:	34-20/21/22
Safety:	26-27-28-36/37/39-45
Transport Information:	UN 2430
PSA:	20.23000
LogP:	2.68970

Synthetic route

: 2,4‑diamino‑5‑hydroxy-tert-butylbenzene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Stage #1: 2,4‑diamino‑5‑hydroxy-tert-butylbenzene With sulfuric acid; copper(II) oxide In isopropyl alcohol at 60℃; for 0.5h; Stage #2: With sodium nitrite In water; isopropyl alcohol for 4h; Reagent/catalyst;	90.2%

: (+)-cis-(1S,2R)-3-t-butyl-3,5-cyclohexadiene-1,2-diol

A: 585-34-2
3-tert-butylphenyol

B: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With sodium hydroxide In water at 25℃;	A 87% B n/a

: 496-64-0
3-hydroxy-2-pyrone

: 20429-42-9
2-(tert-butyl)-1-nitroethene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With aluminum (III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In 1,2-dichloro-benzene at 150℃; for 16h; Inert atmosphere; Sealed tube;	85%

: 2-(3-(tert-butyl)phenoxy)pyridine

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
Stage #1: 2-(3-(tert-butyl)phenoxy)pyridine With methyl trifluoromethanesulfonate In toluene at 100℃; for 2h; Inert atmosphere; Stage #2: With sodium In methanol for 0.25h; Inert atmosphere; Reflux;	81%
Stage #1: 2-(3-(tert-butyl)phenoxy)pyridine With methyl trifluoromethanesulfonate In toluene at 100℃; for 24h; Inert atmosphere; Stage #2: With sodium In methanol for 0.25h; Reflux;	81%

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 18261-07-9
3-tert-butylfuran-2,5-dione

B: 98-54-4
para-tert-butylphenol

C: 3602-55-9
2-tert-butyl-1,4-benzoquinone

D: 585-34-2
3-tert-butylphenyol

E: 98-29-3
4-tert-Butylcatechol

Conditions

Conditions	Yield
With Fe2(N,N-bis(pyridin-2-ylmethyl)prop-2-yn-1-amine)2(μ2-Cl)2Cl2; dihydrogen peroxide In acetonitrile at 70℃; for 2h;	A 5% B 52% C 15% D 17% E 18%

...Expand

: 115-11-7
isobutene

: 108-95-2
phenol

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
aluminium trichloride at 80℃; molar ratio 1:1;	48.5%

: 253185-03-4, 253185-04-5
tert-butylbenzene

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With water; copper(II) sulfate at 330℃;
Multi-step reaction with 3 steps 1.1: sulfuric acid; nitric acid / 2 h / 0 - 20 °C 2.1: Al#dotZn; sulfuric acid / water / 1 h / 90 °C 3.1: sulfuric acid; copper(II) oxide / isopropyl alcohol / 0.5 h / 60 °C 3.2: 4 h View Scheme

: 5369-19-7
3-tert-butylaniline

: 585-34-2
3-tert-butylphenyol

Conditions

Conditions	Yield
With sulfuric acid; sodium nitrite Eintragen des Reaktionsgemisches in wss. H2SO4 unter Einleiten von Wasserdampf;
Stage #1: 3-tert-butylaniline With sulfuric acid at 20 - 25℃; for 0.5h; Industrial scale; Stage #2: With sodium nitrite In water at 0℃; for 0.5h; Industrial scale; Stage #3: With sulfuric acid In water at 90℃; for 1h; Industrial scale;

: 108-90-7
chlorobenzene

: 513-36-0
isobutyryl chloride

A: 585-34-2
3-tert-butylphenyol

B: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With aluminium trichloride Erhitzen des Reaktionsprodukts mit wss. NaOH und Cu2O auf 250grad;

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

A: 98-54-4
para-tert-butylphenol

B: 585-34-2
3-tert-butylphenyol

C: 88-18-6
2-tert-Butylphenol

Conditions

Conditions	Yield
With hydrogen fluoride; boron trifluoride; dihydrogen peroxide at -60℃; for 0.5h; Product distribution;	A 56 % Chromat. B 14 % Chromat. C 30 % Chromat.
Stage #1: tert-butylbenzene With 6,7-dichlorobenzo[d][1,2]dioxine-1,4-dione Heating; Stage #2: With sodium hydrogencarbonate In methanol; water at 50℃; Overall yield = 59 %;
With [(smifH)2Fe](OTf)2; dihydrogen peroxide; barium(II) perchlorate In acetonitrile at 25℃; for 1.5h;	A n/a B n/a C 6 %Chromat.
With [(smifH)2Fe](OTf)2; dihydrogen peroxide In water; acetonitrile at 25℃; for 1.5h; Reagent/catalyst;	A n/a B n/a C 8.2 %Chromat.

...Expand

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Specification

This chemical is called 3-tert-Butylphenol, and it can also be named as Phenol, 3-(1,1-dimethylethyl)-. With CAS registry number of 585-34-2, its product categories are Industrial/Fine Chemicals; Organic Building Blocks; Oxygen Compounds; Phenols. This chemical is white to almost white crystalline powder. It should be sealed in the container which should be stored at the cool and dry place.

Other characteristics of the 3-tert-Butylphenol can be summarised as followings: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 151.15; (6)ACD/BCF (pH 7.4): 150.84; (7)ACD/KOC (pH 5.5): 1263.64; (8)ACD/KOC (pH 7.4): 1261.06; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 46.52 cm³; (15)Molar Volume: 154.5 cm³; (16)Polarizability: 18.44×10^-24cm³; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 0.971 g/cm³; (19)Flash Point: 109.5 °C; (20)Enthalpy of Vaporization: 49.62 kJ/mol; (21)Boiling Point: 240 °C at 760 mmHg; (22)Vapour Pressure: 0.0251 mmHg at 25°C.

Uses of this chemical: The 1-bromo-3-tert-butyl-benzene could be obtained by the reactant of 3-tert-Butylphenol. This reaction needs the reagent of Ph₃PBr₂. The yield is 30 %. This reaction should be taken at the temperature of 30 °C.

When you are using this chemical, please be cautious about it as the following: This chemical causes burns. It's harmful by inhalation, in contacting with skin and if swallowed. You should wear suitable protective clothing when you use it. After contact with skin, wash immediately with plenty of soap-suds. In case of accident or if you feel unwell, take off immediately all contaminated clothing and seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
1.SMILES: Oc1cc(ccc1)C(C)(C)C
2.InChI: InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
3.InChIKey: CYEKUDPFXBLGHH-UHFFFAOYAF