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4-tert-Butylphenylacetylene

4-tert-Butylphenylacetylene - CAS 772-38-3

Catalog:	BB035865
Product Name:	4-tert-Butylphenylacetylene
CAS:	772-38-3
Synonyms:	1-tert-butyl-4-ethynylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-tert-butyl-4-ethynylbenzene
Description:	4-tert-Butylphenylacetylene (CAS# 772-38-3) is a useful research chemical.
Molecular Weight:	158.24
Molecular Formula:	C12H14
Canonical SMILES:	CC(C)(C)C1=CC=C(C=C1)C#C
InChI:	InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
InChI Key:	ZSYQVVKVKBVHIL-UHFFFAOYSA-N
Boiling Point:	70 °C / 2 mmHg (lit.)
Density:	0.877 g/mL at 25 °C (lit.)
Appearance:	Colorless liquid
MDL:	MFCD00190197
LogP:	2.96540

Publication Number	Title	Priority Date
CN-113121510-A	Naphthofuran o-quinone compound, preparation method and application thereof, antitumor pharmaceutical composition and antibacterial pharmaceutical composition	20210326
CN-112851566-A	Synthesis method of alpha-oxo-selenoamide derivative	20210128
CN-112575343-A	Electrochemical synthesis method of beta-iodoalkenyl sulfone compound	20201116
CN-112275322-A	Preparation method and application of supported CNTs @ NHC-Cu catalytic material	20201103
CN-112110800-A	3-aryl-2-propyne-1-alcohol derivative and preparation method thereof	20200925

PMID	Publication Date	Title	Journal
21930824	20111201	Thr302 is the site for the covalent modification of human cytochrome P450 2B6 leading to mechanism-based inactivation by tert-butylphenylacetylene	Drug metabolism and disposition: the biological fate of chemicals
21510666	20110607	Structural analysis of mammalian cytochrome P450 2B4 covalently bound to the mechanism-based inactivator tert-butylphenylacetylene: insight into partial enzymatic activity	Biochemistry
20836985	20110301	Targeting of the highly conserved threonine 302 residue of cytochromes P450 2B family during mechanism-based inactivation by aryl acetylenes	Archives of biochemistry and biophysics
20200115	20100601	Covalent modification of Thr302 in cytochrome P450 2B1 by the mechanism-based inactivator 4-tert-butylphenylacetylene	The Journal of pharmacology and experimental therapeutics
20078059	20100210	Defining the structural consequences of mechanism-based inactivation of mammalian cytochrome P450 2B4 using resonance Raman spectroscopy	Journal of the American Chemical Society

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GHS Hazard Statement:	H400 (93.48%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement:	P273, P391, and P501
Signal Word:	Warning

Complexity:	178
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.109550447
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.109550447
Rotatable Bond Count:	2
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8