O-Phenyl chlorothionoformate - CAS 1005-56-7
Catalog: |
BB000261 |
Product Name: |
O-Phenyl chlorothionoformate |
CAS: |
1005-56-7 |
Synonyms: |
Phenyl chlorothionoformate; Carbonochloridothioic Acid O-Phenyl Ester; Chlorothioformic Acid O-Phenyl Ester; NSC 99103; O-Phenyl Carbonochloridothioate; O-Phenyl Chlorothiocarbonate; Phenoxythiocarbonyl Chloride; Phenyl Chlorothiocarbonate; Phenyl Chlorothionoformate; Phenyl Thiochloroformate; Phenyl Thioxochloroformate |
Application: |
O-Phenyl chlorothionoformate is used to prepare dicyclic thymine analogues as selective inhibitors of thymine monophosphate kinase against Mycobacterium tuberculosis (TMPKmt). |
IUPAC Name: | O-phenyl chloromethanethioate |
Description: | O-Phenyl chlorothionoformate (CAS# 1005-56-7) is used in the preparation of an bicyclic thymidine analogs as selective inhibitors of Thymidine monophosphate kinase Mycobacterium tuberculosis (TMPKmt). |
Molecular Weight: | 172.63 |
Molecular Formula: | C7H5ClOS |
Canonical SMILES: | C1=CC=C(C=C1)OC(=S)Cl |
InChI: | InChI=1S/C7H5ClOS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H |
InChI Key: | KOSYAAIZOGNATQ-UHFFFAOYSA-N |
Boiling Point: | 81-83°C at 6 mmHg |
Melting Point: | 51°C |
Purity: | 95 % |
Density: | 1.248 g/mL at 25°C |
Solubility: | Soluble in Chloroform, Ethyl Acetate |
Appearance: | Clear Yellow Oily Matter |
Storage: | Store at 2-8°C under inert atmosphere |
MDL: | MFCD00004920 |
LogP: | 2.58910 |
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 |
JP-2021134218-A | A drug consisting of an optically active azabicyclo ring derivative | 20200226 |
US-2021284670-A1 | Antiviral compounds | 20200218 |
US-2021292348-A1 | Antiviral compounds | 20200218 |
WO-2021138847-A1 | Macrolide compound and its use of treatment chronic respiratory disease | 20200108 |
WO-2021130257-A1 | Dihydro-cyclopenta-isoquinoline sulfonamides derivatives | 20191223 |
PMID | Publication Date | Title | Journal |
22174633 | 20110101 | Correlation of the rates of solvolysis of i-butyl fluoroformate and a consideration of leaving-group effects | International journal of molecular sciences |
20717524 | 20100629 | Analysis of the nucleophilic solvation effects in isopropyl chlorothioformate solvolysis | International journal of molecular sciences |
20559514 | 20100525 | Use of empirical correlations to determine solvent effects in the solvolysis of S-methyl chlorothioformate | International journal of molecular sciences |
19399225 | 20090301 | Grunwald-Winstein analysis: isopropyl chloroformate solvolysis revisited | International journal of molecular sciences |
19399229 | 20090301 | Corrrelation of the specific rates of solvolysis of ethyl fluoroformate using the extended Grunwald-Winstein equation | International journal of molecular sciences |
Complexity: | 121 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 171.9749636 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 171.9749636 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 41.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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