2-Acetyl-5-chlorothiophene - CAS 6310-09-4
Catalog: |
BB031996 |
Product Name: |
2-Acetyl-5-chlorothiophene |
CAS: |
6310-09-4 |
Synonyms: |
Ethanone, 1-(5-chloro-2-thienyl)-; 1-(5-Chloro-2-thienyl)ethanone; Ketone, 5-chloro-2-thienyl methyl; 1-(5-Chlorothien-2-yl)-1-ethanone; 1-(5-Chlorothiophen-2-yl)ethan-1-one; 2-Chloro-5-acetylthiophene; 5-Chloro-2-acetylthiophene; NSC 43020 |
IUPAC Name: | 1-(5-chlorothiophen-2-yl)ethanone |
Molecular Weight: | 160.62 |
Molecular Formula: | C6H5ClOS |
Canonical SMILES: | CC(=O)C1=CC=C(S1)Cl |
InChI: | InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3 |
InChI Key: | HTZGPEHWQCRXGZ-UHFFFAOYSA-N |
Boiling Point: | 95-96°C |
Melting Point: | 52°C |
Purity: | ≥95% |
Density: | 1.312±0.06 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | Store at RT |
MDL: | MFCD00005444 |
LogP: | 2.60410 |
GHS Hazard Statement: | H300 (25%): Fatal if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P337+P313, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2020259471-A1 | N-substituted oseltamivir derivatives with antimicrobial activity | 20190624 |
US-2020223840-A1 | Substituted pyrrolidine amides iii | 20190111 |
WO-2020144375-A1 | Substituted pyrrolidine amides iii | 20190111 |
WO-2020144375-A9 | Substituted pyrrolidine amides iii | 20190111 |
CN-113382990-A | Substituted pyrrolidine amides III | 20190111 |
PMID | Publication Date | Title | Journal |
22058781 | 20111001 | (2E)-1-(5-Chloro-thio-phen-2-yl)-3-(2,3-dimeth-oxy-phen-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
22091106 | 20110801 | (2E)-1-(5-Chloro-thio-phen-2-yl)-3-(2,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
21417487 | 20110516 | Bioactivation of substituted thiophenes including α-chlorothiophene-containing compounds in human liver microsomes | Chemical research in toxicology |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 126 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 159.9749636 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 159.9749636 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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