4-tert-Butyltoluene - CAS 98-51-1

Technical Data

IUPAC Name:	1-tert-butyl-4-methylbenzene
Description:	4-tert-Butyltoluene (CAS# 98-51-1) is a high affinity and selective of metabotropic glutamate receptor (mGluR5). Also, it inhibits glutamate induced calcium release from L(tk-) cells expressing human mGlu5 receptors.
Molecular Weight:	148.24
Molecular Formula:	C11H16
Canonical SMILES:	CC1=CC=C(C=C1)C(C)(C)C
InChI:	InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
InChI Key:	QCWXDVFBZVHKLV-UHFFFAOYSA-N
Boiling Point:	189-192 °C
Melting Point:	-54 °C
Flash Point:	54°C
Purity:	98 %
Density:	0.8612 g/cm³
Solubility:	water, 2.969 mg/L @ 25 °C (est)
Appearance:	Clear colorless liquid with an aromatic gasoline-like odor.
Storage:	Flammables area
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00008837
LogP:	3.29250
Refractive Index:	1.491-1.493
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents.
Vapor Pressure:	less than or equal to 1 mmHg at 68 °F

GHS Hazard Statement:	H226 (92.46%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P201, P202, P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P273, P280, P281, P284, P301+P312, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P307+P311, P308+P313, P310, P312, P320, P321, P322, P330, P332+P313, P337+P313, P362, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113087610-A	P-tert-butyl benzoic acid preparation system	20210414
CN-113087611-A	Synthesis process of p-tert-butyl benzoic acid	20210414
CN-112968130-A	Flexible solar cell device and preparation method thereof	20210201
CN-112694389-A	Synthesis method for synthesizing 2,6 di-tert-butyltoluene through heterogeneous catalysis	20201225
CN-112552309-A	Psoralen benzene sulfonate derivative and application thereof	20201217

PMID	Publication Date	Title	Journal
22278965	20120227	Efficient conventional- and inverted-type photovoltaic cells using a planar alternating polythiophene copolymer	Chemistry (Weinheim an der Bergstrasse, Germany)
22272650	20120221	Transformation of indium nanoparticles to β-indium sulfide: digestive ripening and visible light-induced photocatalytic properties	Langmuir : the ACS journal of surfaces and colloids
21380424	20110528	Isolation and structural characterization of magic silver clusters protected by 4-(tert-butyl)benzyl mercaptan	Chemical communications (Cambridge, England)
20957699	20101208	Electrochemical polymerization of (2-dodecyl-4, 7-di (thiophen-2-yl)-2H-benzo[d][1,2,3] triazole): a novel matrix for biomolecule immobilization	Macromolecular bioscience
21588764	20100828	Tetra-kis(4-tert-butyl-benz-yl)silane	Acta crystallographica. Section E, Structure reports online

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.125200510
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	148.125200510
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.5