2-Mercaptobenzoxazole - CAS 2382-96-9
Catalog: |
BB018202 |
Product Name: |
2-Mercaptobenzoxazole |
CAS: |
2382-96-9 |
Synonyms: |
2(3H)-Benzoxazolethione; 2-Benzoxazolethiol; 2-Benzoxazolinethione; 1,3-Benzoxazole-2(3H)-thione; 1,3-Benzoxazole-2-thiol; 1,3-Benzoxazoline-2-thione; 2,3-Dihydro-1,3-benzoxazole-2-thione; 2,3-Dihydrobenzoxazole-2-thione; 2-Benzoxazolethione; 2-Benzoxazolylthiol; 2-Mercapto-1,3-benzoxazole; 2-Mercaptobenzo[d]oxazole; 3H-Benzoxazole-2-thione; Benzo[d]oxazole-2-thiol; Benzoxazole, 2-mercapto-; Benzoxazolinethione; MBO; NSC 209084; NSC 2128 |
Related CAS: | 14955-23-8 (Deleted CAS) 118090-08-7 (tautomeric isomer)
|
IUPAC Name: | 3H-1,3-benzoxazole-2-thione |
Molecular Weight: | 151.19 |
Molecular Formula: | C7H5NOS |
Canonical SMILES: | C1=CC=C2C(=C1)NC(=S)O2 |
InChI: | InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10) |
InChI Key: | FLFWJIBUZQARMD-UHFFFAOYSA-N |
Boiling Point: | 247.3±23.0°C at 760 mmHg |
Melting Point: | 196°C |
Purity: | ≥95% |
Density: | 1.41±0.1 g/cm3 |
Appearance: | Tan powder |
MDL: | MFCD00005769 |
LogP: | 2.11650 |
GHS Hazard Statement: | H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23198901 | 20121221 | Electrochemical synthesis based on the oxidation of 1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone in the presence of nucleophiles | The Journal of organic chemistry |
22960665 | 20121028 | Facile formation and redox of benzoxazole-2-thiolate-bridged dinuclear Pt(II/III) complexes | Dalton transactions (Cambridge, England : 2003) |
22903299 | 20120924 | Anticancer activity of hydrogen-bond-stabilized half-sandwich Ru(II) complexes with heterocycles | Chemistry (Weinheim an der Bergstrasse, Germany) |
21788156 | 20111015 | Estimation of σ- and π-donor properties of heterocyclic thioamides by spectroscopic and magnetic resonance methods | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
21803461 | 20110901 | Design of benzimidazole- and benzoxazole-2-thione derivatives as inhibitors of bacterial hyaluronan lyase | European journal of medicinal chemistry |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 151.00918496 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 151.00918496 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 53.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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Related Functional Groups
Benzoxazole/Benzothiazole
Oxazole/Thiazole
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