2-tert-Butyl-1,4-benzoquinone - CAS 3602-55-9
Catalog: |
BB022834 |
Product Name: |
2-tert-Butyl-1,4-benzoquinone |
CAS: |
3602-55-9 |
Synonyms: |
2-tert-butylcyclohexa-2,5-diene-1,4-dione |
IUPAC Name: | 2-tert-butylcyclohexa-2,5-diene-1,4-dione |
Description: | 2-tert-Butyl-1,4-benzoquinone (CAS# 3602-55-9) is a useful research chemical. |
Molecular Weight: | 164.20 |
Molecular Formula: | C10H12O2 |
Canonical SMILES: | CC(C)(C)C1=CC(=O)C=CC1=O |
InChI: | InChI=1S/C10H12O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6H,1-3H3 |
InChI Key: | NCCTVAJNFXYWTM-UHFFFAOYSA-N |
Boiling Point: | 227.8 °C at 760 mmHg |
Melting Point: | 54-58 °C |
Purity: | 98 % |
Density: | 1.092 g/cm3 |
Appearance: | Yellow to very dark yellow crystal or powder |
LogP: | 1.66690 |
GHS Hazard Statement: | H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
31935363 | 20200201 | Benzoquinone derivatives with antioxidant activity inhibit activated hepatic stellate cells and attenuate liver fibrosis in TAA-induced mice | Chemico-biological interactions |
28645578 | 20170715 | The electrophilic character of quinones is essential for the suppression of Bach1 | Toxicology |
27853106 | 20160101 | Quinone-mediated induction of cytochrome P450 1A1 in HepG2 cells through increased interaction of aryl hydrocarbon receptor with aryl hydrocarbon receptor nuclear translocator | The Journal of toxicological sciences |
26558468 | 20151201 | Covalent binding of quinones activates the Ah receptor in Hepa1c1c7 cells | The Journal of toxicological sciences |
25289770 | 20150605 | Protective roles of aldo-keto reductase 1B10 and autophagy against toxicity induced by p-quinone metabolites of tert-butylhydroquinone in lung cancer A549 cells | Chemico-biological interactions |
Complexity: | 288 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 164.083729621 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 164.083729621 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 34.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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