O-Acetylsalicyloyl chloride - CAS 5538-51-2
Catalog: |
BB029021 |
Product Name: |
O-Acetylsalicyloyl chloride |
CAS: |
5538-51-2 |
Synonyms: |
(2-carbonochloridoylphenyl) acetate |
IUPAC Name: | (2-carbonochloridoylphenyl) acetate |
Description: | O-Acetylsalicyloyl chloride (CAS# 5538-51-2) is used in the derivatisation of amines, and also improve electrochemical detection of these amines when they are run through high-performance liquid chromatography. O-Acetylsalicyloyl chloride is also used as a reagent to synthesize benzimidazole derivatives, compounds that inhibit leukotriene synthesis. |
Molecular Weight: | 198.60 |
Molecular Formula: | C9H7ClO3 |
Canonical SMILES: | CC(=O)OC1=CC=CC=C1C(=O)Cl |
InChI: | InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3 |
InChI Key: | DSGKWFGEUBCEIE-UHFFFAOYSA-N |
Boiling Point: | 107-110 °C (0.1 mmHg) |
Density: | 1.294 g/cm3 |
Appearance: | Yellow to orange chunks |
MDL: | MFCD00000663 |
LogP: | 1.99090 |
GHS Hazard Statement: | H302 (97.83%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
17109209 | 20070101 | Rational design of a dual-mode optical and chemical prodrug | Pharmaceutical research |
16442756 | 20060309 | Synthesis and transdermal properties of acetylsalicylic acid and selected esters | International journal of pharmaceutics |
Complexity: | 215 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 198.0083718 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 198.0083718 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 43.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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