2-Thiophenecarboxylic acid - CAS 527-72-0
Catalog: |
BB027942 |
Product Name: |
2-Thiophenecarboxylic acid |
CAS: |
527-72-0 |
Synonyms: |
thiophene-2-carboxylic acid |
IUPAC Name: | thiophene-2-carboxylic acid |
Description: | 2-Thiophenecarboxylic acid (CAS# 527-72-0) is a sulfur-containing heterocyclic compound, used in the synthesis of pharmaceutical and biologically active compounds. It is also shown to be utilized by presumptive Rhodococcus bacterium in soil, as a sole source of carbon. |
Molecular Weight: | 128.15 |
Molecular Formula: | C5H4O2S |
Canonical SMILES: | C1=CSC(=C1)C(=O)O |
InChI: | InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) |
InChI Key: | QERYCTSHXKAMIS-UHFFFAOYSA-N |
Boiling Point: | 260 °C |
Melting Point: | 126-130 °C |
Flash Point: | 117.8°C |
Density: | 1.42 g/cm3 |
Appearance: | White to light yellow crystal powder |
Storage: | Store in a cool, dry place. Keep container closed when not in use. |
MDL: | MFCD00005437 |
LogP: | 1.44630 |
Stability: | Stable under normal temperatures and pressures. |
Vapor Pressure: | 0.0078 [mmHg] |
GHS Hazard Statement: | H315 (98.04%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (98.04%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (96.08%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22965685 | 20121015 | Copper-catalyzed nucleophilic trifluoromethylation of allylic halides: a simple approach to allylic trifluoromethylation | Chemistry (Weinheim an der Bergstrasse, Germany) |
22989357 | 20121001 | Reactions of the unsaturated hydroxo complex [W2Cp2(OH)(μ-PPh2)2(CO)]BF4 with mono- and bidentate ligands having E-H bonds (E = O, S, N) | Inorganic chemistry |
22580131 | 20120801 | Discovery of substituted N-phenylbenzenesulphonamides as a novel class of non-nucleoside hepatitis C virus polymerase inhibitors | Antiviral research |
22749420 | 20120801 | Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives | Bioorganic & medicinal chemistry letters |
22807795 | 20120701 | Bis[benzyl 3-(3-phenyl-prop-2-enyl-idene)dithio-carbazato-κ(2)N(3),S]cadmium | Acta crystallographica. Section E, Structure reports online |
Complexity: | 103 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.99320054 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.99320054 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 65.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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