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111929

Sigma-Aldrich

4-Chlorotoluene

98%

Synonym(s):

1-Chloro-4-methylbenzene, 1-Methyl-4-chlorobenzene, 4-Methyl-1-chlorobenzene, 4-Methylchlorobenzene, 4-Methylphenyl chloride, p-Chloromethylbenzene, p-Chlorotoluene, p-Methylchlorobenzene, p-Tolyl chloride

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About This Item

Linear Formula:
CH3C6H4Cl
CAS Number:
106-43-4
Molecular Weight:
126.58
Beilstein:
1903635
EC Number:
203-397-0
MDL number:
MFCD00000631
UNSPSC Code:
12352100
eCl@ss:
39050207
PubChem Substance ID:
24847050
NACRES:
NA.22

vapor density

4.38 (vs air)

vapor pressure

10 mmHg ( 45 °C)

Assay

98%

form

liquid

impurities

≤2% 2-chlorotoluene

refractive index

n20/D 1.52 (lit.)

bp

162 °C (lit.)

mp

6-8 °C (lit.)

density

1.07 g/mL at 25 °C (lit.)

functional group

chloro

SMILES string

Cc1ccc(Cl)cc1

InChI

1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

InChI key

NPDACUSDTOMAMK-UHFFFAOYSA-N

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General description

The reaction of 4-chlorotouleneand phenylboronic acid with Pd(OAc)2/L•2HX as the catalyst is the model reaction for determining the efficiencies of bisimidazolylidene (L) ligand precursors.

Application

The product was used for the preparation model gas of 4-chlorotoulene by passing synthesized air into liquid 4-chlorotoulene.

Signal Word

Warning

Hazard Statements

H226,H317,H332,H411

Hazard Classifications

Acute Tox. 4 Inhalation - Aquatic Chronic 2 - Flam. Liq. 3 - Skin Sens. 1

Storage Class Code

3 - Flammable liquids

WGK

WGK 2

Flash Point(F)

123.8 °F - closed cup

Flash Point(C)

51 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

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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Palladium-bisimidazol-2-ylidene complexes as catalysts for general and efficient Suzuki cross-coupling reactions of aryl chlorides with arylboronic acids.
Zhang C and Trudell ML.
Tetrahedron Letters, 41(5), 595-598 (2000)
Organic pollutants treatment in gas phase by using electron beam generated non-thermal plasma reactor.
Sun, Y, et al.
Chem. Listy, 102(16), s1524-s1528 (2008)
T Nishio et al.
Applied microbiology and biotechnology, 55(3), 321-325 (2001-05-09)
p-Cymene monooxygenase (CMO) from Pseudomonas putida F1 consists of a hydroxylase (CymA1) and a reductase component (CymA2) which initiate pcymene (p-isopropyltoluene) catabolism by oxidation of the methyl group to p-isopropylbenzyl alcohol (p-cumic alcohol). To study the possible diverse range of
C Arunagiri et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 79(5), 1747-1756 (2011-06-18)
The FT-IR and FT-Raman spectra of 2-bromo-4-chlorotoluene (2B4CT) molecule have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Optimized geometrical structures, harmonic vibrational frequencies, intensities, reduced mass, force constants and depolarization ratio have been computed by the
Ya-Jun Liu et al.
Physical chemistry chemical physics : PCCP, 7(23), 3938-3942 (2005-12-07)
Equilibrium geometries and vibrational frequencies of the ground and some excited states of p-chlorotoluene were calculated by the complete active space self-consistent field (CASSCF) method. Multi-reference CASSCF second order perturbation theory (MSCASPT2) calculations were performed on the vertical excitation energies
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