3-tert-Butylphenol CAS#: 585-34-2; 凯望编码 (ChemWhat Code): 795856

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名3-tert-Butylphenol
IUPAC Name3-tert-butylphenol  
分子结构3-tert-Butylphenol-CAS-585-34-2
CAS编号 585-34-2
EINECS Number209-553-4
MDL NumberMFCD00002300
别名3-tert-Butylphenol
585-34-2
m-tert-Butylphenol
3-(tert-butyl)phenol
Phenol, 3-(1,1-dimethylethyl)-
3-t-Butylphenol
3-tert-butyl-phenol
Phenol, m-tert-butyl-
MFCD00002300
DTXSID9044825
CHEBI:34348
2382U55WN2
UNII-2382U55WN2
3-tertbutylphenol
3-tert.butylphenol
EINECS 209-553-4
m-tert.-butylphenol
3-tert.-butylphenol
3-tert-Butyl phenol
3-tert-Butylphenol;
Phenol, 3-tert-butyl-
ST50824235
M-TERT-BUTYL-PHENOL
3-tert-butyl-hydroxybenzene
3-tert-Butylphenol, 99%
SCHEMBL50933
BIDD:ER0561
CHEMBL224899
3-(1,1-dimethylethyl)-phenol
DTXCID7024825
CYEKUDPFXBLGHH-UHFFFAOYSA-
Tox21_301686
3-(1,1-DIMETHYLETHYL)PHENOL
5-TERT-BUTYL-1-HYDROXYBENZENE
AKOS000120521
NCGC00256058-01
AC-26474
AS-14546
CAS-585-34-2
B0731
CS-0015724
FT-0616395
NS00015220
EN300-20961
O11053
A831909
AE-562/43460593
Q-200396
Q27116004
InChI=1/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
分子式C10H14O 
分子量150.22
InChIInChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3  
InChI KeyCYEKUDPFXBLGHH-UHFFFAOYSA-N 
Isomeric SMILESCC(C)(C)C1=CC(=CC=C1)O  
Patent Information
Patent IDTitlePublication Date
US2023/117370REGIOSELECTIVE SYNTHESIS OF SUBSTITUTED COMPOUNDS2023
CN114957152Synthesis method of benzoxazole compound2022
CN113443965Method for hydrolyzing diarylether compound to generate aryl phenol compound2021
CN110818537One-pot synthetic method of phenoxyenyne ether compounds2020
CN110981700Preparation method of alkylphenol compounds2020

Physical Data

AppearanceWhite powder
Melting Point, °C Pressure (Boiling Point), Torr
125 – 13020
90 – 90.52
97 – 993
129.520
983
132.520
172100
Density, g·cm-3Measurement Temperature, °C
1.04819.85
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))
UV/VIS spectrum of the complexCH2Cl222ethenetetracarbonitrile
Stability constant of the complex with …CH2Cl222ethenetetracarbonitrile

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6
Chemical shifts13Cdimethylsulfoxide-d6
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1101
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °C
Bandsneat (no solvent, solid phase)
Bandsneat (no solvent, solid phase)
Bandstetrachloromethane25
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
Spectrumdichloromethane400
Absorption maxima

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3-tert-Butylphenol CAS 585-34-2
ConditionsYield
With bromine In dichloromethane for 1h;100%
With bromine In tetrachloromethane at 5℃; for 1h;
Experimental Procedure
To a cooled solution of 3-tert-butylphenol (5 g, 33.3 mmol) in carbon tetrachloride (CARE. 40 ml) at “50C was added bromine (CARE. 1.7 ml, 33.3 mmol) portion-wise over 30 minutes and the reaction was allowed to stir at “5° C for a further 30 minutes. The reaction was partioned between water and dichioromethane and the organic layer was washed with water until pH neutral before being dried (MgSO4) and concentrated in vacuo to give the title compound as a yellow liquid (7 g, 92 %). 1H NMR (DMSO) δ 7.35-7.37 (1 H1 m), 7.05-7.06 (1 H, m), 6.83-6.86 (1 H, m), 1.29 (9 H, s); m/z 227.24/229.22 (MHO		92%
With bromine In dichloromethane at 0℃; Inert atmosphere;91%

Safety and Hazards

Pictogram(s)
SignalDanger
GHS Hazard StatementsH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (43.18%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement CodesP260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder room temperature away from light
HS Code
StorageUnder room temperature away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量
150.221
logP3.433
HBA0
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)20.23
Rotatable Bond (RotB)1
Matching Veber Rules2
Use Pattern
3-tert-Butylphenol CAS#: 585-34-2 can serve as an antioxidant, playing a role in preventing oxidation reactions. Antioxidants help protect substances from the effects of oxygen or other oxidizing agents, preventing oxidative damage. It may be used as an inhibitor in polymerization reactions, particularly in some polymer production processes. It can slow down or inhibit free radical polymerization reactions, aiding in controlling the molecular weight and other properties of polymers. Due to its antioxidant properties, 3-tert-Butylphenol might be used in rubber and rubber products to extend their lifespan and prevent aging and degradation.

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