20525
4-tert-Butylphenol
purum, ≥97.0% (GC)
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About This Item
Linear Formula:
(CH3)3CC6H4OH
CAS Number:
Molecular Weight:
150.22
EC Number:
202-679-0
UNSPSC Code:
12352100
MDL number:
Beilstein/REAXYS Number:
1817334
vapor pressure
1 mmHg ( 70 °C)
grade
purum
assay
≥97.0% (GC)
bp
236-238 °C (lit.)
mp
96-101 °C
density
0.908 g/mL at 25 °C (lit.)
SMILES string
CC(C)(C)c1ccc(O)cc1
InChI
1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
InChI key
QHPQWRBYOIRBIT-UHFFFAOYSA-N
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Neepa Choksi et al.
Cutaneous and ocular toxicology, 39(3), 180-192 (2020-06-27)
OptiSafe is an in chemico test method that identifies potential eye irritants based on macromolecular damage following test chemical exposure. The OptiSafe protocol includes a prescreen assessment that identifies test chemicals that are outside the applicability domain of the test
Cynthia D Selassie et al.
Journal of medicinal chemistry, 48(23), 7234-7242 (2005-11-11)
In this comprehensive study on the caspase-mediated apoptosis-inducing effect of 51 substituted phenols in a murine leukemia cell line (L1210), we determined the concentrations needed to induce caspase activity by 50% (I50) and utilized these data to develop the following
Markus A Lill et al.
Journal of medicinal chemistry, 48(18), 5666-5674 (2005-09-02)
We investigated the influence of induced fit of the androgen receptor binding pocket on free energies of ligand binding. On the basis of a novel alignment procedure using flexible docking, molecular dynamics simulations, and linear-interaction energy analysis, we simulated the