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Basic Description
| Synonyms | 3-Chlorothiobenzamide | 2548-79-0 | 3-chlorobenzenecarbothioamide | 3-chloro-thiobenzamide | 3-chlorobenzothioamide | Benzenecarbothioamide, 3-chloro- | 3-chlorobenzene-1-carbothioamide | MFCD00276993 | m-Chlorothiobenzamide | Benzenecarbothioamide,3-chloro- | SCHEMBL70253 | 3 |
|---|---|
| Specifications & Purity | ≥98% |
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
- Subclass Halobenzenes
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | Aryl chlorides Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Chlorobenzene - Aryl halide - Aryl chloride - Thioamide - Thiocarboxylic acid amide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 504760079 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504760079 |
| IUPAC Name | 3-chlorobenzenecarbothioamide |
| INCHI | InChI=1S/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) |
| InChIKey | OQEBJXXIPHYYEG-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC(=C1)Cl)C(=S)N |
| Isomeric SMILES | C1=CC(=CC(=C1)Cl)C(=S)N |
| Molecular Weight | 171.65 |
| Reaxy-Rn | 508202 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508202&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 E2417135 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417137 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417138 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417139 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417141 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417216 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417140 |
Certificate of Analysis | May 09, 2024 | C183186 |
| E2417136 |
Certificate of Analysis | May 09, 2024 | C183186 |
Chemical and Physical Properties
| Melt Point(°C) | 114-118℃ |
|---|---|
| Molecular Weight | 171.650 g/mol |
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 170.991 Da |
| Monoisotopic Mass | 170.991 Da |
| Topological Polar Surface Area | 58.100 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 138.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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