p-Toluoyl chloride - CAS 874-60-2

Name: p-Toluoyl chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-methylbenzoyl chloride
Description:	p-Toluoyl chloride (CAS# 874-60-2) is an aromatic compound used as a reagent to synthesize (+)-Yashabushitriol, a plant metabolite that is naturally found in the male flowers of Alnus sieboldiana matsum. p-Toluoyl chloride is also used as a reagent to prepare derivatives of Desloratadine (D290250). Desloratadine is a selective H1-receptor antagonist that has anti-inflammatory effects and is used to treat patients with allergic rhinitis.
Molecular Weight:	154.59
Molecular Formula:	C8H7ClO
Canonical SMILES:	CC1=CC=C(C=C1)C(=O)Cl
InChI:	InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChI Key:	NQUVCRCCRXRJCK-UHFFFAOYSA-N
Boiling Point:	225-227 °C
Melting Point:	-2 °C
Purity:	95 %
Density:	1.16 g/cm³
Appearance:	Transparent liquid
Storage:	Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Corrosives area.
MDL:	MFCD00000696
LogP:	2.37400

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22412615	20120301	2-Methyl-3-(2-methyl-phen-yl)-4-oxo-3,4-dihydro-quinazolin-8-yl 4-methyl-benzoate	Acta crystallographica. Section E, Structure reports online
21754818	20110601	N-{3-[2-(4-Fluoro-phen-oxy)eth-yl]-2,4-dioxo-1,3-diaza-spiro-[4.5]decan-7-yl}-4-methyl-benzamide	Acta crystallographica. Section E, Structure reports online
21580186	20091204	2-(4-tert-Butyl-phen-yl)-5-p-tolyl-1,3,4-oxadiazole	Acta crystallographica. Section E, Structure reports online
21582274	20090227	2-{3,4-Dibut-oxy-5-[5-(3-methyl-phen-yl)-1,3,4-oxadiazol-2-yl]thio-phen-2-yl}-5-(3-methyl-phen-yl)-1,3,4-oxadiazole	Acta crystallographica. Section E, Structure reports online
21581274	20081108	Methyl 4-(4-methyl-benzamido)-2-sulfamoylbenzoate	Acta crystallographica. Section E, Structure reports online

Complexity:	125
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.0185425
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	154.0185425
Rotatable Bond Count:	1
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3