o-Toluoyl chloride - CAS 933-88-0
Catalog: |
BB040899 |
Product Name: |
o-Toluoyl chloride |
CAS: |
933-88-0 |
Synonyms: |
2-methylbenzoyl chloride |
IUPAC Name: | 2-methylbenzoyl chloride |
Description: | o-Toluoyl chloride (CAS# 933-88-0) is used in the synthesis if quinolinone compounds as SARS CoV 3CLpro inhibitors. Also used in the synthesis of benzooxaboroles as orally active anti-inflammatory agents. |
Molecular Weight: | 154.59 |
Molecular Formula: | C8H7ClO |
Canonical SMILES: | CC1=CC=CC=C1C(=O)Cl |
InChI: | InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 |
InChI Key: | GPZXFICWCMCQPF-UHFFFAOYSA-N |
Boiling Point: | 88-90 °C (12 torr) |
Melting Point: | -18 °C |
Purity: | 95 % |
Density: | 1.185 g/cm3 |
Appearance: | Clear pale yellow to yellow to faintly pink 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. Store pro |
MDL: | MFCD00000668 |
LogP: | 2.37400 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22259506 | 20120101 | N-(5-Sulfanyl-idene-4,5-dihydro-1,3,4-thia-diazol-2-yl)acetamide dimethyl sulfoxide disolvate | Acta crystallographica. Section E, Structure reports online |
19756602 | 20100501 | N(3)-o-toluyl-fluorouracil inhibits human hepatocellular carcinoma cell growth via sustained release of 5-FU | Cancer chemotherapy and pharmacology |
21578367 | 20091017 | Ethyl 4-[3-(2-methyl-benzo-yl)thio-ureido]benzoate | Acta crystallographica. Section E, Structure reports online |
21202321 | 20080410 | N-[(2,4-Dimethyl-phen-yl)carbamothio-yl]-2-methyl-benzamide | Acta crystallographica. Section E, Structure reports online |
21202322 | 20080410 | 2-Methyl-N-[(3-methyl-2-pyrid-yl)carbamothio-yl]benzamide | Acta crystallographica. Section E, Structure reports online |
Complexity: | 133 |
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: | 3.4 |
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