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676756

Sigma-Aldrich

Toluene

ACS reagent, ≥99.5%

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About This Item

Linear Formula:
C6H5CH3
CAS Number:
108-88-3
Molecular Weight:
92.14
Beilstein:
635760
EC Number:
203-625-9
MDL number:
MFCD00008512
UNSPSC Code:
12352002
PubChem Substance ID:
329760650
NACRES:
NA.21

grade

ACS reagent

Quality Level

200

vapor density

3.2 (vs air)

vapor pressure

22 mmHg ( 20 °C)
26 mmHg ( 25 °C)

Assay

≥99.5%

form

liquid

autoignition temp.

997 °F

expl. lim.

7 %

technique(s)

toxicology assay: suitable

impurities

H2SO4, passes test (darkened)
≤0.003% S compounds
≤0.03% Water

evapn. residue

≤0.001%

refractive index

n/D 1.496 (lit.)

bp

110-111 °C (lit.)

mp

-93 °C (lit.)

solubility

acetone: miscible(lit.)
alcohol: miscible(lit.)
carbon disulfide: miscible(lit.)
chloroform: miscible(lit.)
glacial acetic acid: miscible(lit.)

density

0.865 g/mL at 25 °C (lit.)

SMILES string

Cc1ccccc1

InChI

1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

InChI key

YXFVVABEGXRONW-UHFFFAOYSA-N

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General description

Toluene, also known as methylbenzene, is a flammable liquid with a pungent odor. It is a constituent of crude oil. Toluene is widely used as a precursor for synthesizing benzene, a gasoline additive, and as a solvent in the paint industry. Its toxicological effects have been investigated. Alkylation of toluene to form p-xylene with high selectivity using modified ZSM (Zeolite Socony Mobil)-5-class zeolite catalysts has been reported. Electrical properties of graphene can be altered by doping it with toluene, which serves as an electron donor. Temperature programmed hydrogenation (TPH) of toluene in the gas phase in the presence of supported metal catalysts has been studied.

Signal Word

Danger

Hazard Classifications

Aquatic Chronic 3 - Asp. Tox. 1 - Flam. Liq. 2 - Repr. 2 - Skin Irrit. 2 - STOT RE 2 Inhalation - STOT SE 3

Target Organs

Central nervous system

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

39.9 °F

Flash Point(C)

4.4 °C

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

EU REACH Annex XVII (Restriction List)

CAS No.

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Temperature programmed hydrogenation of toluene.
Slioor RI, et al.
Catalysis Letters, 121(1-2), 24-32 (2008)
Toluene.
von Burg R.
Journal of Applied Toxicology, 13(6), 441-446 (1993)
Electrochemical doping of graphene with toluene.
Kaverzin AA, et al.
Carbon, 49(12), 3829-3834 (2011)
Selective alkylation of toluene with methanol to produce para-xylene.
Kaeding WW, et al.
J. Catal., 67(1), 159-174 (1981)
Marina Shalaeva et al.
Journal of medicinal chemistry, 56(12), 4870-4879 (2013-05-29)
This study demonstrates that ΔlogP(oct-tol) (difference between logP(octanol) and logP(toluene)) describes compounds propensity to form intramolecular hydrogen bonds (IMHB) and may be considered a privileged molecular descriptor for use in drug discovery and for prediction of IMHB in drug candidates.
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