p-Toluoyl chloride - CAS 874-60-2
Catalog: |
BB038460 |
Product Name: |
p-Toluoyl chloride |
CAS: |
874-60-2 |
Synonyms: |
4-methylbenzoyl chloride |
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 ℃ |
Melting Point: | -2 ℃ |
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 |
Publication Number | Title | Priority Date |
CN-113461559-A | Compound, compound product, preparation method and application | 20210630 |
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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 |
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