5-Chloro-thiophene-2-carboxylic Acid - CAS 799012-78-5
Catalog: |
BB069736 |
Product Name: |
5-Chloro-thiophene-2-carboxylic Acid |
CAS: |
799012-78-5 |
Synonyms: |
5-Chloro-N-((2S)-2-oxiranylmethyl)-2-thiophencarboxamide;5-Chloro-N-((2S)-oxiran-2-ylmethyl)thiophene-2-carboxamide |
IUPAC Name: | 5-chloro-N-[[(2S)-oxiran-2-yl]methyl]thiophene-2-carboxamide |
Description: | 5-Chloro-thiophene-2-carboxylic Acid is a chemical reagent used in the organic synthesis and pharmaceuticals. It is used as an intermediate in the preparation of oxazolidinones for the treatment of thromboembolic disorders. |
Molecular Weight: | 217.67 |
Molecular Formula: | C8H8ClNO2S |
Canonical SMILES: | C1C(O1)CNC(=O)C2=CC=C(S2)Cl |
InChI: | InChI=1S/C8H8ClNO2S/c9-7-2-1-6(13-7)8(11)10-3-5-4-12-5/h1-2,5H,3-4H2,(H,10,11)/t5-/m0/s1 |
InChI Key: | LLRCNCXTSFGOGG-YFKPBYRVSA-N |
References: | Allerheiligen, S., et al. From PCT Int. Appl. (2008), WO 2008155032 A1 20081224.. |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 |
Signal Word: | Warning |
Complexity: | 214 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 216.9964274 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 216.9964274 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 69.9Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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